2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C23H33ClN2O3S — CID 98786584

IUPAC2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(CN1CCC[C@@H]1Cc1ccccc1Cl)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H33ClN2O3S/c24-22-11-5-4-7-18(22)15-20-10-6-13-25(20)16-23(27)26(19-8-2-1-3-9-19)21-12-14-30(28,29)17-21/h4-5,7,11,19-21H,1-3,6,8-10,12-17H2/t20-,21+/m1/s1
InChIKeyNJVOADGLFPXYGK-RTWAWAEBSA-N
MW453.05 g/mol
LogP3.70
Rot. Bonds6

About 2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 98786584) has the molecular formula C23H33ClN2O3S and a molecular weight of 453.05 g/mol. Its IUPAC name is 2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID98786584
Molecular FormulaC23H33ClN2O3S
Molecular Weight453.05 g/mol
Exact Mass452.19
IUPAC Name2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(CN1CCC[C@@H]1Cc1ccccc1Cl)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H33ClN2O3S/c24-22-11-5-4-7-18(22)15-20-10-6-13-25(20)16-23(27)26(19-8-2-1-3-9-19)21-12-14-30(28,29)17-21/h4-5,7,11,19-21H,1-3,6,8-10,12-17H2/t20-,21+/m1/s1
InChIKeyNJVOADGLFPXYGK-RTWAWAEBSA-N
XLogP3.70
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.05
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-2-benzylpyrrolidin-1-yl]-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 32663956
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide
CID 86953436
2-(2-chloro-6-oxo-1-pyridinyl)-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 75426289
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 84602964
2-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55387385
2-(4-benzhydrylpiperazin-1-yl)-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30633733
N-cyclopentyl-2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 31320614
2-(4-acetylpiperazin-1-yl)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 55353747
2-(4-benzylsulfonylpiperazin-1-yl)-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41290721
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 51727046
2-[1-(2-chlorophenyl)ethyl-cyclopropylamino]-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 60523416
N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 124835540

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 98786584) is 2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is O=C(CN1CCC[C@@H]1Cc1ccccc1Cl)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is NJVOADGLFPXYGK-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H33ClN2O3S/c24-22-11-5-4-7-18(22)15-20-10-6-13-25(20)16-23(27)26(19-8-2-1-3-9-19)21-12-14-30(28,29)17-21/h4-5,7,11,19-21H,1-3,6,8-10,12-17H2/t20-,21+/m1/s1.
What are the key properties of 2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 453.05 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 98786584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).