(3S)-N-[2-(2-chloro-4-methoxyphenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide

C15H19ClN2O3 — CID 96998725

IUPAC(3S)-N-[2-(2-chloro-4-methoxyphenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@H]2CC(=O)N(C)C2)c(Cl)c1
InChIInChI=1S/C15H19ClN2O3/c1-18-9-11(7-14(18)19)15(20)17-6-5-10-3-4-12(21-2)8-13(10)16/h3-4,8,11H,5-7,9H2,1-2H3,(H,17,20)/t11-/m0/s1
InChIKeyXTDUZKOABLJKCD-NSHDSACASA-N
MW310.78 g/mol
LogP1.49
Rot. Bonds5

About (3S)-N-[2-(2-chloro-4-methoxyphenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide

(3S)-N-[2-(2-chloro-4-methoxyphenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 96998725) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is (3S)-N-[2-(2-chloro-4-methoxyphenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(2-chloro-4-methoxyphenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID96998725
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name(3S)-N-[2-(2-chloro-4-methoxyphenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@H]2CC(=O)N(C)C2)c(Cl)c1
InChIInChI=1S/C15H19ClN2O3/c1-18-9-11(7-14(18)19)15(20)17-6-5-10-3-4-12(21-2)8-13(10)16/h3-4,8,11H,5-7,9H2,1-2H3,(H,17,20)/t11-/m0/s1
InChIKeyXTDUZKOABLJKCD-NSHDSACASA-N
XLogP1.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butyl-N-[2-(2,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113182019
(3R)-N-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 51937367
2-(2-chloro-4-methoxyphenyl)ethylcarbamic acid
CID 115171143
1-amino-3-[2-(2-chloro-4-methoxyphenyl)ethyl]urea
CID 115192925
(3S)-N-[2-(2,4-dichlorophenyl)ethyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 93017634
N-[2-(2-fluorophenyl)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46558078
N-[2-(2,4-dichlorophenyl)ethyl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113185940
N-[(2-chloro-4-methoxyphenyl)methyl]azetidine-3-carboxamide
CID 115158872
(3R)-1-(4-chlorophenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 7337211
(3R)-N-[2-(2,4-dichlorophenyl)ethyl]-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 93017561
2-amino-N-[2-(2-chloro-4-methoxyphenyl)ethyl]acetamide
CID 96676269
1-butyl-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113182004

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(2-chloro-4-methoxyphenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(2-chloro-4-methoxyphenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide (CID 96998725) is (3S)-N-[2-(2-chloro-4-methoxyphenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(2-chloro-4-methoxyphenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(2-chloro-4-methoxyphenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide is COc1ccc(CCNC(=O)[C@H]2CC(=O)N(C)C2)c(Cl)c1.
What is the InChIKey of (3S)-N-[2-(2-chloro-4-methoxyphenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XTDUZKOABLJKCD-NSHDSACASA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-18-9-11(7-14(18)19)15(20)17-6-5-10-3-4-12(21-2)8-13(10)16/h3-4,8,11H,5-7,9H2,1-2H3,(H,17,20)/t11-/m0/s1.
What are the key properties of (3S)-N-[2-(2-chloro-4-methoxyphenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[2-(2-chloro-4-methoxyphenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 310.78 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(2-chloro-4-methoxyphenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 96998725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).