(1S,4S)-tert-butyl 2,5-diazabicyclo(2.2.1)heptane-2-carboxylate

HCID 2760898CAS 198989-07-0
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(C)(C)OC(=O)N1CC2CC1CN2
InChIKey
UXAWXZDXVOYLII-UHFFFAOYSA-N
Molecular formula
C10H18N2O2
Average molar mass
198.26 g/mol
Monoisotopic mass
198.13682782

Overview

See also: N-Boc-2,5-diazabicyclo[2.2.1]heptane (annotation moved to).

Names & identifiers

Preferred name
(1S,4S)-tert-butyl 2,5-diazabicyclo(2.2.1)heptane-2-carboxylate
IUPAC
tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

Names & synonyms

(1S,4S)-tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylateRefChem:394209(1S,4S)-tert-butyl 2,5-diazabicyclo(2.2.1)heptane-2-carboxylate946-616-1198989-07-0Tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate2,5-Diazabicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl esterN-Boc-2,5-diaza-bicyclo[2.2.1]heptane2,5-DIAZA-BICYCLO[2.2.1]HEPTANE-2-CARBOXYLIC ACID TERT-BUTYL ESTER2-Boc-2,5-diazabicyclo[2.2.1]heptane2,5-DIAZABICYCLO[2.2.1]HEPTANE-2-CARBOXYLIC ACID, 1,1-DIMETHYLETHYL ESTERMFCD06411671
Show more names
trans-2-Boc-2,5-diazabicyclo[2.2.1]heptane(1S,4S)-N-Boc-2,5-diaza-bicyclo[2.2.1]heptane(1S,4S)-(-)-2-Boc-2,5-diazabicyclo[2.2.1]heptane2,5-DIAZABICYCLOSCHEMBL242023SCHEMBL648426(1S,4S)-N-(tert-Butoxycarbonyl)-2,5-diazabicyclo[2.2.1]heptaneSCHEMBL4733143

Database identifiers

CAS
198989-07-0
PubChem CID
2760898
DTXSID
DTXSID60375403
ChEMBL
CHEMBL5200084
EC Number
946-616-1

Properties

Computed structural properties

XLogP
0.7
Topological polar surface area
41.6 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
2
Heavy atoms
14

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Related reactions

99 records
New reaction record

Linked notes

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