1-(1,1-Dimethylethyl) (3R)-1,3-piperidinedicarboxylate

HCID 643516

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Basic information

CAS: 163438-09-3
Standard SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)O)C1
InChIKey: NXILIHONWRXHFA-MRVPVSSYSA-N
Molecular formula: C11H19NO4
Average molar mass: 229.27 g/mol
Monoisotopic mass: 229.13140809

Names & identifiers

Preferred name: 1-(1,1-Dimethylethyl) (3R)-1,3-piperidinedicarboxylate
IUPAC: (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
English name: (R)-Boc-Nipecotic acid
Molecular formula: C11H19NO4
Molecular weight: 229.27

Names & synonyms

RefChem:4191971-(1,1-Dimethylethyl) (3R)-1,3-piperidinedicarboxylate163438-09-3BOC-D-NIP-OH(r)-1-boc-piperidine-3-carboxylic acid(R)-Boc-nipecotic acid(r)-1-(tert-butoxycarbonyl)piperidine-3-carboxylic acid(R)-1-Boc-nipecotic acid(R)-N-Boc-piperidine-3-carboxylic acid(R)-Boc-Nip-OHn-boc-(r)-nipecotic acidMFCD02179173

Show more names

Boc-(R)-nipecotic acid(R)-BOC-NIPBOC-R-NIP-OHBoc (R)-nipecot(R)-Boc-NipecoticAciBoc-D-nipecotic acid

d-1-boc-nipecotic acid(3R)-1-[(tert-butoxy)carbonyl]piperidine-3-carboxylic acid(3R)-1-tert-butoxycarbonylpiperidine-3-carboxylic acid(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid1,3-Piperidinedicarboxylic acid, 1-(1,1-dimethylethyl) ester, (3R)-(r)-(n)-boc-nipecotic acidSCHEMBL181768(r)-(-)-n-boc-nipecotic acid

Database identifiers

CAS: 163438-09-3
PubChem CID: 643516
DTXSID: DTXSID00349209
EC Number: 626-971-6
Nikkaji: J1.216.153K

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 66.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 282

Physicochemical properties

Boiling point: 353.2 · 353.2±35.0 °C(Predicted)
Density: 1.164 · 1.164±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 4.49 · 4.49±0.20(Predicted)
form: Crystalline Powder
color: White
BRN: 5539297 · 5539297
Major Application: peptide synthesis
InChI: InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-6-4-5-8(7-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m1/s1
InChIKey: NXILIHONWRXHFA-MRVPVSSYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC[C@@H](C(O)=O)C1
CAS DataBase Reference: 163438 · 163438-09-3(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338-P280a-P304+P340-P405-P501a
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29339900 · 29339900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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)

Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.