1-acetyl-2-benzylpyrrolidine-2-carboxylic acid

C14H17NO3 — CID 46884789

IUPAC1-acetyl-2-benzylpyrrolidine-2-carboxylic acid
SMILESCC(=O)N1CCCC1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO3/c1-11(16)15-9-5-8-14(15,13(17)18)10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3,(H,17,18)
InChIKeyDPGGXZWZYAWYDA-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.69
Rot. Bonds3

About 1-acetyl-2-benzylpyrrolidine-2-carboxylic acid

1-acetyl-2-benzylpyrrolidine-2-carboxylic acid (PubChem CID 46884789) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-acetyl-2-benzylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-2-benzylpyrrolidine-2-carboxylic acid
PubChem CID46884789
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-acetyl-2-benzylpyrrolidine-2-carboxylic acid
SMILESCC(=O)N1CCCC1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO3/c1-11(16)15-9-5-8-14(15,13(17)18)10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3,(H,17,18)
InChIKeyDPGGXZWZYAWYDA-UHFFFAOYSA-N
XLogP1.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Lisinopril
CID 5362119
Enalaprilat
CID 5462501
N-Acetyl-L-phenylalanine
CID 74839
Lisinopril dihydrate
CID 5362118
Afalanine
CID 2000
(2S)-1-((2S)-2-(((1S)-1-carboxy-3-phenylpropyl)amino)propanoyl)pyrrolidine-2-carboxylic acid;dihydrate
CID 6917719
N-oleoyl phenylalanine
CID 52922059
Pro-Phe
CID 6351946
2,5-Dihydro-2,5-dioxo-alpha-(phenylmethyl)-1H-pyrrole-1-acetic acid
CID 319938
(2S)-1-[(2S)-6-azaniumyl-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate
CID 139146300
N-Palmitoyl phenylalanine
CID 181534
(-)-N-Acetylphenylalanine
CID 101184

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2-benzylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-acetyl-2-benzylpyrrolidine-2-carboxylic acid (CID 46884789) is 1-acetyl-2-benzylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-acetyl-2-benzylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-acetyl-2-benzylpyrrolidine-2-carboxylic acid is CC(=O)N1CCCC1(Cc1ccccc1)C(=O)O.
What is the InChIKey of 1-acetyl-2-benzylpyrrolidine-2-carboxylic acid?
The InChIKey is DPGGXZWZYAWYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-11(16)15-9-5-8-14(15,13(17)18)10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3,(H,17,18).
What are the key properties of 1-acetyl-2-benzylpyrrolidine-2-carboxylic acid?
1-acetyl-2-benzylpyrrolidine-2-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2-benzylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 46884789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).