(2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;propan-2-amine

C15H20Cl2N2O3 — CID 3042473

IUPAC(2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;propan-2-amine
SMILESCC(C)N.O=C(O)[C@@H]1CCC(=O)N1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H11Cl2NO3.C3H9N/c13-8-2-1-7(5-9(8)14)6-15-10(12(17)18)3-4-11(15)16;1-3(2)4/h1-2,5,10H,3-4,6H2,(H,17,18);3H,4H2,1-2H3/t10-;/m0./s1
InChIKeyIOPZWZPWLGGQNA-PPHPATTJSA-N
MW347.24 g/mol
LogP2.92
Rot. Bonds3

About (2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;propan-2-amine

(2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;propan-2-amine (PubChem CID 3042473) has the molecular formula C15H20Cl2N2O3 and a molecular weight of 347.24 g/mol. Its IUPAC name is (2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;propan-2-amine
PubChem CID3042473
Molecular FormulaC15H20Cl2N2O3
Molecular Weight347.24 g/mol
Exact Mass346.09
IUPAC Name(2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;propan-2-amine
SMILESCC(C)N.O=C(O)[C@@H]1CCC(=O)N1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H11Cl2NO3.C3H9N/c13-8-2-1-7(5-9(8)14)6-15-10(12(17)18)3-4-11(15)16;1-3(2)4/h1-2,5,10H,3-4,6H2,(H,17,18);3H,4H2,1-2H3/t10-;/m0./s1
InChIKeyIOPZWZPWLGGQNA-PPHPATTJSA-N
XLogP2.92
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Lorglumide
CID 3960
1-[(2-Chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 3243387
(S)-1-(4-(4-chlorobenzylamino)-4-oxobutanoyl)pyrrolidine-2-carboxylic acid
CID 46889286
(2S)-N-[(2,3-dichlorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 49865006
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-
CID 3042462
Lorglumide, (R)-
CID 13605417
(2S)-N-[(3,4-dichlorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 67458133
(2S)-N-[(2,3-dichlorophenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide
CID 68582057
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-, methyl ester
CID 3042458
L-Proline, 1-((2,6-dichlorophenyl)methyl)-5-oxo-
CID 3042475
Lorglumide, (S)-
CID 6604124
4-(3,4-Dichloro-benzoylamino)-4-pentylcarbamoyl-butyric acid
CID 44349278

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;propan-2-amine?
The IUPAC name of (2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;propan-2-amine (CID 3042473) is (2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;propan-2-amine.
What is the SMILES notation for (2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;propan-2-amine?
The canonical SMILES for (2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;propan-2-amine is CC(C)N.O=C(O)[C@@H]1CCC(=O)N1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;propan-2-amine?
The InChIKey is IOPZWZPWLGGQNA-PPHPATTJSA-N. The full InChI is InChI=1S/C12H11Cl2NO3.C3H9N/c13-8-2-1-7(5-9(8)14)6-15-10(12(17)18)3-4-11(15)16;1-3(2)4/h1-2,5,10H,3-4,6H2,(H,17,18);3H,4H2,1-2H3/t10-;/m0./s1.
What are the key properties of (2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;propan-2-amine?
(2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;propan-2-amine has a molecular weight of 347.24 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid;propan-2-amine is sourced from PubChem (CID 3042473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).