(2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-ethylethanamine

C16H23ClN2O3 — CID 3042470

IUPAC(2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-ethylethanamine
SMILESCCNCC.O=C(O)[C@@H]1CCC(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO3.C4H11N/c13-9-3-1-8(2-4-9)7-14-10(12(16)17)5-6-11(14)15;1-3-5-4-2/h1-4,10H,5-7H2,(H,16,17);5H,3-4H2,1-2H3/t10-;/m0./s1
InChIKeySUMZWEZKEQXYMP-PPHPATTJSA-N
MW326.82 g/mol
LogP2.53
Rot. Bonds5

About (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-ethylethanamine

(2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-ethylethanamine (PubChem CID 3042470) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-ethylethanamine.

Molecular Properties

Compound Name(2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-ethylethanamine
PubChem CID3042470
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name(2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-ethylethanamine
SMILESCCNCC.O=C(O)[C@@H]1CCC(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO3.C4H11N/c13-9-3-1-8(2-4-9)7-14-10(12(16)17)5-6-11(14)15;1-3-5-4-2/h1-4,10H,5-7H2,(H,16,17);5H,3-4H2,1-2H3/t10-;/m0./s1
InChIKeySUMZWEZKEQXYMP-PPHPATTJSA-N
XLogP2.53
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-ethylethanamine?
The IUPAC name of (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-ethylethanamine (CID 3042470) is (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-ethylethanamine.
What is the SMILES notation for (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-ethylethanamine?
The canonical SMILES for (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-ethylethanamine is CCNCC.O=C(O)[C@@H]1CCC(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-ethylethanamine?
The InChIKey is SUMZWEZKEQXYMP-PPHPATTJSA-N. The full InChI is InChI=1S/C12H12ClNO3.C4H11N/c13-9-3-1-8(2-4-9)7-14-10(12(16)17)5-6-11(14)15;1-3-5-4-2/h1-4,10H,5-7H2,(H,16,17);5H,3-4H2,1-2H3/t10-;/m0./s1.
What are the key properties of (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-ethylethanamine?
(2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-ethylethanamine has a molecular weight of 326.82 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;N-ethylethanamine is sourced from PubChem (CID 3042470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).