1-[2-(benzylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid

C14H18N2O3 — CID 168691354

IUPAC1-[2-(benzylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(CCNCc2ccccc2)C1
InChIInChI=1S/C14H18N2O3/c17-13-8-12(14(18)19)10-16(13)7-6-15-9-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2,(H,18,19)
InChIKeyORJBBYXKDIWNPD-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.71
Rot. Bonds6

About 1-[2-(benzylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid

1-[2-(benzylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168691354) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-[2-(benzylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(benzylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168691354
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name1-[2-(benzylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(CCNCc2ccccc2)C1
InChIInChI=1S/C14H18N2O3/c17-13-8-12(14(18)19)10-16(13)7-6-15-9-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2,(H,18,19)
InChIKeyORJBBYXKDIWNPD-UHFFFAOYSA-N
XLogP0.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[3-(benzylamino)propyl]-5-oxopyrrolidine-3-carboxylate
CID 168694119
[1-[2-(benzylamino)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676446
1-[2-(methylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 82512183
(4R)-4-acetyl-1-(2-phenylethyl)pyrrolidin-2-one
CID 71239800
1-[2-(2-hydroxypropylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690171
(3R)-N-cyclopropyl-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51373179
1-(2-acetamidoethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 43552674
(3S)-5-oxo-1-(2-phenylethyl)-N-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxamide
CID 94115136
N-[(1-hydroxycyclobutyl)methyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 111445380
5-oxo-1-(2-phenylethyl)-N-phenylmethoxypyrrolidine-3-carboxamide
CID 51151720
[2-(benzylcarbamoylamino)-2-oxoethyl] (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898505
5-oxo-N-pentyl-1-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 113185311

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(benzylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 168691354) is 1-[2-(benzylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(benzylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(benzylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(CCNCc2ccccc2)C1.
What is the InChIKey of 1-[2-(benzylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is ORJBBYXKDIWNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-13-8-12(14(18)19)10-16(13)7-6-15-9-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2,(H,18,19).
What are the key properties of 1-[2-(benzylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[2-(benzylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylamino)ethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168691354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).