(2R)-1-((Benzyloxy)carbonyl)piperidine-2-carboxylic acid

HCID 688346

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Basic information

CAS: 28697-09-8
Standard SMILES: O=C(O)[C@H]1CCCCN1C(=O)OCc1ccccc1
InChIKey: ZSAIHAKADPJIGN-GFCCVEGCSA-N
Molecular formula: C14H17NO4
Average molar mass: 263.29 g/mol
Monoisotopic mass: 263.11575802

Names & identifiers

Preferred name: (2R)-1-((Benzyloxy)carbonyl)piperidine-2-carboxylic acid
IUPAC: (2R)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
English name: (D)-N-(Benzyloxycarbonyl)pipecolic acid
Molecular formula: C14H17NO4
Molecular weight: 263.29

Names & synonyms

(2R)-1-[(BENZYLOXY)CARBONYL]PIPERIDINE-2-CARBOXYLIC ACIDDTXSID90350884(2R)-1-((Benzyloxy)carbonyl)piperidine-2-carboxylic acidRefChem:1049823DTXCID3030195128697-09-8(R)-1-((Benzyloxy)carbonyl)piperidine-2-carboxylic acidMFCD01863738(D)-N-(BENZYLOXYCARBONYL)PIPECOLIC ACID(R)-1-CBZ-PIPERIDINE-2-CARBOXYLIC ACID(2R)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid(R)-(+)-1-Cbz-2-piperidinecarboxylic acid

Show more names

Z-L-PIP-OHZ-D-HPro-OHCBZ-L-PIP-OHZ-D-Homopro-OH(+)-N-CBZ-D-PIPECOLINIC ACIDN-Carbobenzoxy-D-pipecolic AcidN-Cbz-R-2-Piperidinecarboxylic acid

1-CBZ-(R)-PIPERIDINE-2-CARBOXYLIC ACIDN-Cbz-(R)-(+)-pipecolinic acid(R)-1-N-Cbz-pipecolinic acid(R)-1-(Benzyloxycarbonyl)-2-piperidinecarboxylic Acid(2R)-1-[(benzyloxy)carbonyl]piperidine-2-carboxylate(D)-N-CBZ-PIPECOLIC ACIDz-d-pip-ohCbz-D-Hopro-OH

Database identifiers

CAS: 28697-09-8
PubChem CID: 688346
DTXSID: DTXSID90350884
ChEMBL: CHEMBL5306550

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 66.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 19
Formal charge: 0
Complexity: 325

Physicochemical properties

Melting point: 111 · 111-115 °C(lit.)
Boiling point: 443.922 · 443.922±45.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.265 · 1.265±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
storage temp.: 0 C · 00C
solubility: Dichloromethane, Ethyl Acetate, Methanol
form: Oil
pka: 4.011 · 4.011±0.20(predicted)
color: Colourless
optical activity: 20 · [α]20/D +60°, c = 2 in acetic acid
InChI: 1S/C14H17NO4/c16-13(17)12-8-4-5-9-15(12)14(18)19-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,16,17)/t12-/m1/s1
InChIKey: ZSAIHAKADPJIGN-GFCCVEGCSA-N
SMILES: OC(=O)[C@H]1CCCCN1C(=O)OCc2ccccc2
CAS DataBase Reference: 28697 · 28697-09-8(CAS DataBase Reference)
UNSPSC Code: 12352005 · 12352005
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-38-37-36
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3