2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate

C16H21ClN2O3 — CID 3042482

IUPAC2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCN(C)CCOC(=O)[C@@H]1CCC(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2O3/c1-18(2)9-10-22-16(21)14-7-8-15(20)19(14)11-12-3-5-13(17)6-4-12/h3-6,14H,7-11H2,1-2H3/t14-/m0/s1
InChIKeyZTFWBKLZGXUNIW-AWEZNQCLSA-N
MW324.81 g/mol
LogP1.94
Rot. Bonds6

About 2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate

2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 3042482) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID3042482
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCN(C)CCOC(=O)[C@@H]1CCC(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2O3/c1-18(2)9-10-22-16(21)14-7-8-15(20)19(14)11-12-3-5-13(17)6-4-12/h3-6,14H,7-11H2,1-2H3/t14-/m0/s1
InChIKeyZTFWBKLZGXUNIW-AWEZNQCLSA-N
XLogP1.94
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-Chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 3243387
(S)-1-(4-(4-chlorobenzylamino)-4-oxobutanoyl)pyrrolidine-2-carboxylic acid
CID 46889286
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-
CID 3042462
1-(2-chlorobenzyl)-5-oxo-N-(tetrahydrofuran-2-ylmethyl)prolinamide
CID 3245714
Methyl 1-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 4406324
(S)-Methyl 1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 10998904
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-, methyl ester
CID 3042458
L-Proline, 1-((2,6-dichlorophenyl)methyl)-5-oxo-
CID 3042475
(S)-1-((R)-1-Phenyl-ethylcarbamoyl)-pyrrolidine-2-carboxylic acid 3-(4-chloro-phenyl)-propyl ester
CID 44280567
dimethyl (2S,4E)-4-[[(2,4-dichlorophenyl)methylamino]methylidene]-5-oxopyrrolidine-1,2-dicarboxylate
CID 156013539
(S)-tert-butyl 1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 10564332
(R)-1-(2-chlorobenzyl)-5-oxopyrrolidine-2-carboxylic acid
CID 40516924

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (CID 3042482) is 2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is CN(C)CCOC(=O)[C@@H]1CCC(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is ZTFWBKLZGXUNIW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-18(2)9-10-22-16(21)14-7-8-15(20)19(14)11-12-3-5-13(17)6-4-12/h3-6,14H,7-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 324.81 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 3042482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).