(2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide

C18H22ClN3O3 — CID 131920868

IUPAC(2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
SMILESCCNC(=O)c1cc(NC(=O)[C@@H]2CCCN2C(=O)C2CC2)ccc1Cl
InChIInChI=1S/C18H22ClN3O3/c1-2-20-16(23)13-10-12(7-8-14(13)19)21-17(24)15-4-3-9-22(15)18(25)11-5-6-11/h7-8,10-11,15H,2-6,9H2,1H3,(H,20,23)(H,21,24)/t15-/m0/s1
InChIKeyCMJKEBODDMHSNI-HNNXBMFYSA-N
MW363.85 g/mol
LogP2.43
Rot. Bonds5

About (2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide

(2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide (PubChem CID 131920868) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is (2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
PubChem CID131920868
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name(2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
SMILESCCNC(=O)c1cc(NC(=O)[C@@H]2CCCN2C(=O)C2CC2)ccc1Cl
InChIInChI=1S/C18H22ClN3O3/c1-2-20-16(23)13-10-12(7-8-14(13)19)21-17(24)15-4-3-9-22(15)18(25)11-5-6-11/h7-8,10-11,15H,2-6,9H2,1H3,(H,20,23)(H,21,24)/t15-/m0/s1
InChIKeyCMJKEBODDMHSNI-HNNXBMFYSA-N
XLogP2.43
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 131893969
(2S)-N-(4-chlorophenyl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 110286201
(2R)-1-(cyclopropanecarbonyl)-N-(1-ethyl-2,3-dihydroindol-6-yl)pyrrolidine-2-carboxamide
CID 95158104
N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 131947393
(2S)-N-[5-(cyclopentanecarbonylamino)-2-methylphenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 131898261
N-(3,4-dichlorophenyl)-1-(1-pyrimidin-2-ylpiperidine-4-carbonyl)piperidine-2-carboxamide
CID 55760332
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 55763673
1-(cyclohexanecarbonyl)-N-[4-(ethylsulfonylamino)-3-methylphenyl]pyrrolidine-2-carboxamide
CID 55947181
1-(cyclohexanecarbonyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 55741414
4-[2-[(3,5-dichlorophenyl)carbamoyl]pyrrolidine-1-carbonyl]-N,N-diethylpiperidine-1-carboxamide
CID 55911674
1-(cyclopropanecarbonyl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 55630523
(2S)-1-(cyclopropanecarbonyl)-N-[4-(3-methoxyphenoxy)phenyl]pyrrolidine-2-carboxamide
CID 131909515

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide (CID 131920868) is (2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide is CCNC(=O)c1cc(NC(=O)[C@@H]2CCCN2C(=O)C2CC2)ccc1Cl.
What is the InChIKey of (2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide?
The InChIKey is CMJKEBODDMHSNI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-2-20-16(23)13-10-12(7-8-14(13)19)21-17(24)15-4-3-9-22(15)18(25)11-5-6-11/h7-8,10-11,15H,2-6,9H2,1H3,(H,20,23)(H,21,24)/t15-/m0/s1.
What are the key properties of (2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide?
(2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide has a molecular weight of 363.85 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-chloro-3-(ethylcarbamoyl)phenyl]-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 131920868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).