methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate

C15H19NO3 — CID 46884790

IUPACmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CCCN1C(C)=O
InChIInChI=1S/C15H19NO3/c1-12(17)16-10-6-9-15(16,14(18)19-2)11-13-7-4-3-5-8-13/h3-5,7-8H,6,9-11H2,1-2H3
InChIKeyOBLGYQLICGDPHL-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.78
Rot. Bonds3

About methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate

methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate (PubChem CID 46884790) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
PubChem CID46884790
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CCCN1C(C)=O
InChIInChI=1S/C15H19NO3/c1-12(17)16-10-6-9-15(16,14(18)19-2)11-13-7-4-3-5-8-13/h3-5,7-8H,6,9-11H2,1-2H3
InChIKeyOBLGYQLICGDPHL-UHFFFAOYSA-N
XLogP1.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]propanoyl]pyrrolidine-2-carboxylate
CID 40466924
1-(2-Cyclohexyl-2-oxo-acetyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 21027759
1-(3,3-Dimethyl-2-oxo-butyryl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 44365151
Methyl n-acetyl-d-phenylalaninate
CID 704003
Acetyl-L-phenylalanine ethyl ester
CID 94229
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 9906857
1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 23555949
(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
1-Acetyl-2-phenylpyrrolidine-2-carboxylic acid
CID 3809436
Ethyl 2-acetamido-3-phenylpropanoate
CID 600541
Methyl N-acetyl-DL-phenylalaninate
CID 97805
Acetylphenylalanine methyl ester
CID 704002

Frequently Asked Questions

What is the IUPAC name of methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate (CID 46884790) is methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate is COC(=O)C1(Cc2ccccc2)CCCN1C(C)=O.
What is the InChIKey of methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate?
The InChIKey is OBLGYQLICGDPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-12(17)16-10-6-9-15(16,14(18)19-2)11-13-7-4-3-5-8-13/h3-5,7-8H,6,9-11H2,1-2H3.
What are the key properties of methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate?
methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate is sourced from PubChem (CID 46884790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).