N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide

C22H23ClN2O3 — CID 108764768

IUPACN-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
SMILESCC(c1ccccc1)N1CC(C(=O)NC2CCOc3ccc(Cl)cc32)CC1=O
InChIInChI=1S/C22H23ClN2O3/c1-14(15-5-3-2-4-6-15)25-13-16(11-21(25)26)22(27)24-19-9-10-28-20-8-7-17(23)12-18(19)20/h2-8,12,14,16,19H,9-11,13H2,1H3,(H,24,27)
InChIKeyXBPMWXKUBVGUMQ-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.89
Rot. Bonds4

About N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide

N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide (PubChem CID 108764768) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
PubChem CID108764768
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC NameN-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
SMILESCC(c1ccccc1)N1CC(C(=O)NC2CCOc3ccc(Cl)cc32)CC1=O
InChIInChI=1S/C22H23ClN2O3/c1-14(15-5-3-2-4-6-15)25-13-16(11-21(25)26)22(27)24-19-9-10-28-20-8-7-17(23)12-18(19)20/h2-8,12,14,16,19H,9-11,13H2,1H3,(H,24,27)
InChIKeyXBPMWXKUBVGUMQ-UHFFFAOYSA-N
XLogP3.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 2964380
1-(4-chlorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 55825930
1-(4-butylphenyl)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 108764770
N-(2,6-dioxopiperidin-3-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 146129255
(3S)-N-(5-chloro-2-morpholin-4-ylphenyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 40975249
(3S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 40974865
1-tert-butyl-N-(3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 108757191
4-[[(3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 124690839
2-chloro-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)propanamide
CID 108742262
N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108540904
(3S)-1-(2-chlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-oxopyrrolidine-3-carboxamide
CID 41105707
trans-(1S,2S)-2-[[(3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 124858174

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide (CID 108764768) is N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide is CC(c1ccccc1)N1CC(C(=O)NC2CCOc3ccc(Cl)cc32)CC1=O.
What is the InChIKey of N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide?
The InChIKey is XBPMWXKUBVGUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-14(15-5-3-2-4-6-15)25-13-16(11-21(25)26)22(27)24-19-9-10-28-20-8-7-17(23)12-18(19)20/h2-8,12,14,16,19H,9-11,13H2,1H3,(H,24,27).
What are the key properties of N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide?
N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide has a molecular weight of 398.89 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 108764768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).