tert-Butyl 4-oxopiperidine-1-carboxylate

HCID 735900CAS 79099-07-3
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(C)(C)OC(=O)N1CCC(=O)CC1
InChIKey
ROUYFJUVMYHXFJ-UHFFFAOYSA-N
Molecular formula
C10H17NO3
Average molar mass
199.25 g/mol
Monoisotopic mass
199.1208434

Names & identifiers

Preferred name
tert-Butyl 4-oxopiperidine-1-carboxylate
IUPAC
tert-butyl 4-oxopiperidine-1-carboxylate
English name
N-(tert-Butoxycarbonyl)-4-piperidone
Molecular formula
C10H17NO3
Molecular weight
199.25

Names & synonyms

tert-Butyl 4-Oxopiperidine-1-carboxylateRefChem:894119616-664-579099-07-31-Boc-4-piperidoneN-Boc-4-piperidonen-(tert-butoxycarbonyl)-4-piperidone1-t-boc-4-piperidone1-boc-piperidin-4-onen-tert-butoxycarbonyl-4-piperidoneMFCD00151800Boc-4-piperidone
Show more names
N-BOC-PIPERIDONEN-tert-butyloxycarbonylpiperidin-4-oneN-BOC-4-PIPERIDINONE
1-(tert-Butoxycarbonyl)-4-piperidoneN-BOC-piperidin-4-one1-Boc-4-piperidinone1-tert-Butoxycarbonylpiperidin-4-one4-oxo-piperidine-1-carboxylic acid tert-butyl estertert-Butyl 4-oxo-1-piperidinecarboxylatetert-butyl 4-oxopiperidinecarboxylate1-(TERT-BUTOXYCARBONYL)-4-OXOPIPERIDINE

Database identifiers

CAS
79099-07-3
PubChem CID
735900
DTXSID
DTXSID60352875
UNII
KEX4ZX3CGQ
EC Number
616-664-5
Nikkaji
J305.985E

Properties

Computed structural properties

XLogP
0.6
Topological polar surface area
46.6 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
2
Heavy atoms
14

Experimental & physicochemical properties

DrugsDEA NFLIS-Drug Category -> Fentanyl and Fentanyl-related

Physicochemical properties

Melting point
73 · 73-77 °C (lit.)
Boiling point
336.77 °C · 336.77°C (rough estimate)
Density
1.1249 · 1.1249 (rough estimate)
refractive index
1.461 · 1.4610 (estimate)
storage temp.
Keep in dark place,Sealed in dry,Room Temperature
solubility
Methanol

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 30.8% (4 of 13) of reports.

Warning

H302 (30.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 13 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 1 item

List I Chemical: A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02)

Hazard Classes and CategoriesAcute Tox. 4 (30.8%)

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
hs_code
29333990
risk_code
36/38-22-36/37/38-20/21/22
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Uses & manufacturing

DEA Listed Chemicals · 2 items

1-boc-4-piperidone (tert-butyl 4-oxopiperidine-1-carboxylate) and its salts

A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02)

Applications · 3 items

Uses1-t-Boc-4-piperidone is a compound useful in organic synthesis.

Uses1-Boc-4-piperidone is used as a pharmaceutical intermediate. It is involved in the preparation of 1-piperidin-4-yl-substituted butyro- and valerolactams.

Uses1-t-Boc-4-piperidone is a compound useful in organic synthesis used in the preparation of (aminoaryl)(benzyloxy)pyridines as potential antitumor agents.

Upstream & downstream products

Related reactions

2,341 records
New reaction record

Linked notes

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