Methyl 1-benzylpyrrolidine-3-carboxylate

HCID 4610751CAS 17012-21-4

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)C1CCN(Cc2ccccc2)C1
InChIKey: GDWFCUOFVSNTTG-UHFFFAOYSA-N
Molecular formula: C13H17NO2
Average molar mass: 219.28 g/mol
Monoisotopic mass: 219.12592879

Names & identifiers

Preferred name: Methyl 1-benzylpyrrolidine-3-carboxylate
IUPAC: methyl 1-benzylpyrrolidine-3-carboxylate
English name: METHYL N-BENZYL-3-PYRROLIDINECARBOXYLATE
Molecular formula: C13H17NO2
Molecular weight: 219.28

Names & synonyms

Methyl 1-benzylpyrrolidine-3-carboxylateRefChem:812688850-372-017012-21-4Methyl N-Benzyl-3-pyrrolidinecarboxylatemethyl 1-benzyl-3-pyrrolidinecarboxylateMFCD040386781-Benzyl-pyrrolidine-3-carboxylic acid methyl ester126344-02-3METHYL 1-BENZYLLPYRROLIDINE-3-CARBOXYLATEMETHYL N-BENZYLPYRROLIDINE-3-CARBOXYLATEMethyl1-benzylpyrrolidine-3-carboxylate

Show more names

Methyl 1-benzyllpyrrolidi...MethylN-benzylpyrrolidine-3-carboxylate,97%Methyl 1-benzylpyrrolidine-3-carboxylate 97%Methyl N-benzylpyrrolidine-3-carboxylate, 97%Methyl 1-(phenylmethyl)-3-pyrrolidinecarboxylate

3-PYRROLIDINECARBOXYLIC ACID, 1-(PHENYLMETHYL)-, METHYL ESTER1-benzylpyrrolidine-3-carboxylic acid methyl esterSCHEMBL1717074GDWFCUOFVSNTTG-UHFFFAOYSA-NCS-D0750N-benzyl-3-carbomethoxy pyrrolidineAKOS005215916AC-1710

Database identifiers

CAS: 17012-21-4
PubChem CID: 4610751
EC Number: 850-372-0
Nikkaji: J46.450C

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 236

Physicochemical properties

Boiling point: 98 ℃/0.2mm · 98℃/0.2mm
Density: 1.08 · 1.08
refractive index: 1.5211 · 1.5211
storage temp.: 2 · 2-8°C
form: clear liquid
pka: 8.34 · 8.34±0.40(Predicted)
color: Colorless to Light orange to Yellow
Water Solubility: Sparingly soluble in water.(0.26 g/L) (25°C),
InChI: InChI=1S/C13H17NO2/c1-16-13(15)12-7-8-14(10-12)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKey: GDWFCUOFVSNTTG-UHFFFAOYSA-N
SMILES: N1(CC2=CC=CC=C2)CCC(C(OC)=O)C1
CAS DataBase Reference: 17012 · 17012-21-4
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 305 · P305+P351+P338
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.