[2-(2-iminoacetyl)pyrrolidin-1-yl] benzoate

C13H14N2O3 — CID 163833096

IUPAC[2-(2-iminoacetyl)pyrrolidin-1-yl] benzoate
SMILES[H]/N=C/C(=O)C1CCCN1OC(=O)c1ccccc1
InChIInChI=1S/C13H14N2O3/c14-9-12(16)11-7-4-8-15(11)18-13(17)10-5-2-1-3-6-10/h1-3,5-6,9,11,14H,4,7-8H2/b14-9+
InChIKeyOFJPNVHKQRRZHS-NTEUORMPSA-N
MW246.27 g/mol
LogP1.44
Rot. Bonds4

About [2-(2-iminoacetyl)pyrrolidin-1-yl] benzoate

[2-(2-iminoacetyl)pyrrolidin-1-yl] benzoate (PubChem CID 163833096) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is [2-(2-iminoacetyl)pyrrolidin-1-yl] benzoate.

Molecular Properties

Compound Name[2-(2-iminoacetyl)pyrrolidin-1-yl] benzoate
PubChem CID163833096
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name[2-(2-iminoacetyl)pyrrolidin-1-yl] benzoate
SMILES[H]/N=C/C(=O)C1CCCN1OC(=O)c1ccccc1
InChIInChI=1S/C13H14N2O3/c14-9-12(16)11-7-4-8-15(11)18-13(17)10-5-2-1-3-6-10/h1-3,5-6,9,11,14H,4,7-8H2/b14-9+
InChIKeyOFJPNVHKQRRZHS-NTEUORMPSA-N
XLogP1.44
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [2-(2-iminoacetyl)pyrrolidin-1-yl] benzoate with MolForge

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

Launch Full Analysis

Related Compounds

(2-carbamoylpyrrolidin-1-yl) benzoate
CID 126553018
[(2R)-2-(5-fluoro-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate
CID 169244423
4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl benzoate
CID 140765297
[2-(4-methoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate
CID 169244455
[2-[1-[(6-chloro-3-pyridinyl)oxy]ethyl]pyrrolidin-1-yl] benzoate
CID 86621655
(2R)-1-(2-phenylacetyl)oxypyrrolidine-2-carboxylic acid
CID 682262
[(2S)-2-(4-phenylmethoxy-1H-indole-3-carbonyl)pyrrolidin-1-yl] benzoate
CID 156821019
(2S)-1-phenacylpyrrolidine-2-carboximidamide
CID 58516261
2-hydroxy-4-oxo-4-(1-phenylpyrrolidin-2-yl)but-2-enoic acid
CID 174437161
[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino] benzoate
CID 131844741
(2S)-1-benzoylpyrrolidine-2-carboxylate
CID 6988238
[(2S)-1-[(2S)-2-benzoylpyrrolidine-1-carbonyl]pyrrolidin-2-yl]-phenylmethanone
CID 176902068

Frequently Asked Questions

What is the IUPAC name of [2-(2-iminoacetyl)pyrrolidin-1-yl] benzoate?
The IUPAC name of [2-(2-iminoacetyl)pyrrolidin-1-yl] benzoate (CID 163833096) is [2-(2-iminoacetyl)pyrrolidin-1-yl] benzoate.
What is the SMILES notation for [2-(2-iminoacetyl)pyrrolidin-1-yl] benzoate?
The canonical SMILES for [2-(2-iminoacetyl)pyrrolidin-1-yl] benzoate is [H]/N=C/C(=O)C1CCCN1OC(=O)c1ccccc1.
What is the InChIKey of [2-(2-iminoacetyl)pyrrolidin-1-yl] benzoate?
The InChIKey is OFJPNVHKQRRZHS-NTEUORMPSA-N. The full InChI is InChI=1S/C13H14N2O3/c14-9-12(16)11-7-4-8-15(11)18-13(17)10-5-2-1-3-6-10/h1-3,5-6,9,11,14H,4,7-8H2/b14-9+.
What are the key properties of [2-(2-iminoacetyl)pyrrolidin-1-yl] benzoate?
[2-(2-iminoacetyl)pyrrolidin-1-yl] benzoate has a molecular weight of 246.27 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-iminoacetyl)pyrrolidin-1-yl] benzoate is sourced from PubChem (CID 163833096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).