(2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C14H17NO4 — CID 68815136

IUPAC(2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)Oc1ccccc1CN1CCC[C@H]1C(=O)O
InChIInChI=1S/C14H17NO4/c1-10(16)19-13-7-3-2-5-11(13)9-15-8-4-6-12(15)14(17)18/h2-3,5,7,12H,4,6,8-9H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyMCOWEPBPUMHNLI-LBPRGKRZSA-N
MW263.29 g/mol
LogP1.66
Rot. Bonds4

About (2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 68815136) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID68815136
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)Oc1ccccc1CN1CCC[C@H]1C(=O)O
InChIInChI=1S/C14H17NO4/c1-10(16)19-13-7-3-2-5-11(13)9-15-8-4-6-12(15)14(17)18/h2-3,5,7,12H,4,6,8-9H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyMCOWEPBPUMHNLI-LBPRGKRZSA-N
XLogP1.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 68815136) is (2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylic acid is CC(=O)Oc1ccccc1CN1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MCOWEPBPUMHNLI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO4/c1-10(16)19-13-7-3-2-5-11(13)9-15-8-4-6-12(15)14(17)18/h2-3,5,7,12H,4,6,8-9H2,1H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-acetyloxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68815136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).