Ethyl 1-benzylpyrrolidine-3-carboxylate

HCID 11622765

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Basic information

CAS: 5747-92-2
Standard SMILES: CCOC(=O)C1CCN(Cc2ccccc2)C1
InChIKey: CYPXEPWPTXKUPL-UHFFFAOYSA-N
Molecular formula: C14H19NO2
Average molar mass: 233.31 g/mol
Monoisotopic mass: 233.14157885

Names & identifiers

Preferred name: Ethyl 1-benzylpyrrolidine-3-carboxylate
IUPAC: ethyl 1-benzylpyrrolidine-3-carboxylate
English name: Ethyl 1-benzylpyrrolidine-3-carboxylate
Molecular formula: C14H19NO2
Molecular weight: 233.31

Names & synonyms

Ethyl 1-benzylpyrrolidine-3-carboxylateDTXSID60973004RefChem:1084715DTXCID6014004635747-92-21-benzyl-pyrrolidine-3-carboxylic acid ethyl esterEthyl 1-benzyl-pyrrolidine-3-carboxylateMFCD040398523-Pyrrolidinecarboxylic acid, 1-(phenylmethyl)-, ethyl esterethyl1-benzylpyrrolidine-3-carboxylate1-benzylpyrrolidine-3-carboxylic acid ethyl esterSCHEMBL1545229

Show more names

ETHYL 1 -BENZYL-PYRROLIDINE-3-CALATEEthyl1-benzylpyrrolidine-3-carboxylate,97%

1-benzyl-3-carboethoxypyrrolidineCYPXEPWPTXKUPL-UHFFFAOYSA-NAKOS015843412AB17393AC-1442CS-W001598DS-0693ethyl-N-benzyl-3-pyrrolidine carboxylate

Database identifiers

CAS: 5747-92-2
PubChem CID: 11622765
DTXSID: DTXSID60973004
Nikkaji: J47.076G

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 17
Formal charge: 0
Complexity: 249

Physicochemical properties

Boiling point: 118 · 118-120 °C(Press: 0.75 Torr)
Density: 1.099 · 1.099±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: Liquid
pka: 8.43 · 8.43±0.40(Predicted)
color: Pale yellow
InChI: InChI=1S/C14H19NO2/c1-2-17-14(16)13-8-9-15(11-13)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
InChIKey: CYPXEPWPTXKUPL-UHFFFAOYSA-N
SMILES: N1(CC2=CC=CC=C2)CCC(C(OCC)=O)C1
CAS DataBase Reference: 5747 · 5747-92-2(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 301 · P301+P310
Hazard Codes: Xi,T
Risk Statements: 36 · 36/37/38-25
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 2811 · UN 2811 6.1 / PGIII
WGK Germany: 3 · 3
HazardClass: IRRITANT