1-[2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carbonyl]pyrrolidine-3-carboxylic acid

C18H21ClN2O4 — CID 119354141

IUPAC1-[2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCN1C(=O)CCC(C(=O)N2CCC(C(=O)O)C2)C1c1cccc(Cl)c1
InChIInChI=1S/C18H21ClN2O4/c1-20-15(22)6-5-14(16(20)11-3-2-4-13(19)9-11)17(23)21-8-7-12(10-21)18(24)25/h2-4,9,12,14,16H,5-8,10H2,1H3,(H,24,25)
InChIKeyPYFNTZWEYUVEEQ-UHFFFAOYSA-N
MW364.83 g/mol
LogP2.18
Rot. Bonds3

About 1-[2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carbonyl]pyrrolidine-3-carboxylic acid

1-[2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 119354141) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID119354141
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC Name1-[2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCN1C(=O)CCC(C(=O)N2CCC(C(=O)O)C2)C1c1cccc(Cl)c1
InChIInChI=1S/C18H21ClN2O4/c1-20-15(22)6-5-14(16(20)11-3-2-4-13(19)9-11)17(23)21-8-7-12(10-21)18(24)25/h2-4,9,12,14,16H,5-8,10H2,1H3,(H,24,25)
InChIKeyPYFNTZWEYUVEEQ-UHFFFAOYSA-N
XLogP2.18
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(2R,3S)-2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 124684500
(2S,3R)-2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid
CID 95358886
(5S,6R)-6-(3-fluorophenyl)-1-methyl-5-(piperidine-1-carbonyl)piperidin-2-one
CID 95740187
(5S,6S)-6-(3-fluorophenyl)-1-methyl-5-(pyrrolidine-1-carbonyl)piperidin-2-one
CID 95740162
1-methyl-5-(4-methylpiperidine-1-carbonyl)-6-phenylpiperidin-2-one
CID 56730517
5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-1-methyl-6-phenylpiperidin-2-one
CID 119485273
4-[4-(1-aminoethyl)piperidine-1-carbonyl]-5-(3-chlorophenyl)-1-methylpyrrolidin-2-one
CID 119518846
5-(3-chlorophenyl)-1-methyl-4-(3-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 119578510
(5R,6S)-5-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-6-(3-fluorophenyl)-1-methylpiperidin-2-one
CID 95740114
4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-5-(3-chlorophenyl)-1-methylpyrrolidin-2-one
CID 120749504
cis-(1S,3R)-3-[[2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676976
cis-(1R,3S)-3-[[2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120679019

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carbonyl]pyrrolidine-3-carboxylic acid (CID 119354141) is 1-[2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carbonyl]pyrrolidine-3-carboxylic acid is CN1C(=O)CCC(C(=O)N2CCC(C(=O)O)C2)C1c1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PYFNTZWEYUVEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4/c1-20-15(22)6-5-14(16(20)11-3-2-4-13(19)9-11)17(23)21-8-7-12(10-21)18(24)25/h2-4,9,12,14,16H,5-8,10H2,1H3,(H,24,25).
What are the key properties of 1-[2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
1-[2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 364.83 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119354141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).