(2S)-1-(5-chloro-2-methoxybenzoyl)-N-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidine-2-carboxamide

C21H30ClN3O3 — CID 95271430

IUPAC(2S)-1-(5-chloro-2-methoxybenzoyl)-N-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)NCCN1CCC(C)CC1
InChIInChI=1S/C21H30ClN3O3/c1-15-7-11-24(12-8-15)13-9-23-20(26)18-4-3-10-25(18)21(27)17-14-16(22)5-6-19(17)28-2/h5-6,14-15,18H,3-4,7-13H2,1-2H3,(H,23,26)/t18-/m0/s1
InChIKeyJXVBCAAHENNKCL-SFHVURJKSA-N
MW407.94 g/mol
LogP2.80
Rot. Bonds6

About (2S)-1-(5-chloro-2-methoxybenzoyl)-N-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidine-2-carboxamide

(2S)-1-(5-chloro-2-methoxybenzoyl)-N-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 95271430) has the molecular formula C21H30ClN3O3 and a molecular weight of 407.94 g/mol. Its IUPAC name is (2S)-1-(5-chloro-2-methoxybenzoyl)-N-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(5-chloro-2-methoxybenzoyl)-N-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidine-2-carboxamide
PubChem CID95271430
Molecular FormulaC21H30ClN3O3
Molecular Weight407.94 g/mol
Exact Mass407.20
IUPAC Name(2S)-1-(5-chloro-2-methoxybenzoyl)-N-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)NCCN1CCC(C)CC1
InChIInChI=1S/C21H30ClN3O3/c1-15-7-11-24(12-8-15)13-9-23-20(26)18-4-3-10-25(18)21(27)17-14-16(22)5-6-19(17)28-2/h5-6,14-15,18H,3-4,7-13H2,1-2H3,(H,23,26)/t18-/m0/s1
InChIKeyJXVBCAAHENNKCL-SFHVURJKSA-N
XLogP2.80
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-aminobutyl)-1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 119496267
N-(2-amino-2-methylpropyl)-1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 119627222
1-(5-chloro-2-methoxybenzoyl)-N'-(cyclopentanecarbonyl)pyrrolidine-2-carbohydrazide
CID 56829298
1-(5-chloro-2-methoxybenzoyl)-N-cycloheptylpyrrolidine-2-carboxamide
CID 55624080
1-(5-chloro-2-methoxybenzoyl)-N-(2,5-dimethylphenyl)pyrrolidine-2-carboxamide
CID 47027021
methyl (2R)-1-(5-chloro-2-methoxybenzoyl)piperidine-2-carboxylate
CID 79835628
1-(5-chloro-2-methoxybenzoyl)-N-(2,6-dioxopiperidin-3-yl)pyrrolidine-2-carboxamide
CID 127622849
1-(5-chloro-2-methoxybenzoyl)-N-methyl-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide
CID 55625468
1-(2,5-dichlorobenzoyl)-N-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-2-carboxamide
CID 55721754
1-(5-chloro-2-methoxybenzoyl)-N-(3-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55623881
1-(2,5-dichlorobenzoyl)-N-[2-(4-methoxyphenoxy)ethyl]pyrrolidine-2-carboxamide
CID 55607440
(2R)-1-(5-chloro-2-methoxybenzoyl)-N-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]pyrrolidine-2-carboxamide
CID 95275224

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-chloro-2-methoxybenzoyl)-N-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(5-chloro-2-methoxybenzoyl)-N-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidine-2-carboxamide (CID 95271430) is (2S)-1-(5-chloro-2-methoxybenzoyl)-N-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(5-chloro-2-methoxybenzoyl)-N-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(5-chloro-2-methoxybenzoyl)-N-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidine-2-carboxamide is COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)NCCN1CCC(C)CC1.
What is the InChIKey of (2S)-1-(5-chloro-2-methoxybenzoyl)-N-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is JXVBCAAHENNKCL-SFHVURJKSA-N. The full InChI is InChI=1S/C21H30ClN3O3/c1-15-7-11-24(12-8-15)13-9-23-20(26)18-4-3-10-25(18)21(27)17-14-16(22)5-6-19(17)28-2/h5-6,14-15,18H,3-4,7-13H2,1-2H3,(H,23,26)/t18-/m0/s1.
What are the key properties of (2S)-1-(5-chloro-2-methoxybenzoyl)-N-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidine-2-carboxamide?
(2S)-1-(5-chloro-2-methoxybenzoyl)-N-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 407.94 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-chloro-2-methoxybenzoyl)-N-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 95271430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).