1-[3-[2-(1-adamantylsulfanyl)acetyl]phenyl]pyrrolidin-2-one

C22H27NO2S — CID 8513753

IUPAC1-[3-[2-(1-adamantylsulfanyl)acetyl]phenyl]pyrrolidin-2-one
SMILESO=C(CSC12CC3CC(CC(C3)C1)C2)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C22H27NO2S/c24-20(18-3-1-4-19(10-18)23-6-2-5-21(23)25)14-26-22-11-15-7-16(12-22)9-17(8-15)13-22/h1,3-4,10,15-17H,2,5-9,11-14H2
InChIKeyOUDRLQZVURYZFR-UHFFFAOYSA-N
MW369.53 g/mol
LogP4.70
Rot. Bonds5

About 1-[3-[2-(1-adamantylsulfanyl)acetyl]phenyl]pyrrolidin-2-one

1-[3-[2-(1-adamantylsulfanyl)acetyl]phenyl]pyrrolidin-2-one (PubChem CID 8513753) has the molecular formula C22H27NO2S and a molecular weight of 369.53 g/mol. Its IUPAC name is 1-[3-[2-(1-adamantylsulfanyl)acetyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[2-(1-adamantylsulfanyl)acetyl]phenyl]pyrrolidin-2-one
PubChem CID8513753
Molecular FormulaC22H27NO2S
Molecular Weight369.53 g/mol
Exact Mass369.18
IUPAC Name1-[3-[2-(1-adamantylsulfanyl)acetyl]phenyl]pyrrolidin-2-one
SMILESO=C(CSC12CC3CC(CC(C3)C1)C2)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C22H27NO2S/c24-20(18-3-1-4-19(10-18)23-6-2-5-21(23)25)14-26-22-11-15-7-16(12-22)9-17(8-15)13-22/h1,3-4,10,15-17H,2,5-9,11-14H2
InChIKeyOUDRLQZVURYZFR-UHFFFAOYSA-N
XLogP4.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-adamantylsulfanyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 8513757
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
N-[1-(aminomethyl)cyclopentyl]-3-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride
CID 119566321
N-(2-benzamidoethyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 110309392
N-(2-hydroxyethyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 78816876
1-[3-(1-hydroxyethenyl)phenyl]pyrrolidin-2-one
CID 70316561
N-cyclooctyl-3-(2-oxopyrrolidin-1-yl)benzamide
CID 4229482
N-[1-(aminomethyl)cyclopentyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 119566322
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2-oxopyrrolidin-1-yl)benzamide;hydrochloride
CID 119456952
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 1-phenylcyclopropane-1-carboxylate
CID 8559290
3-(2-oxopyrrolidin-1-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 3244167
N-[2-(4-fluorophenyl)-2-oxoethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 110409978

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(1-adamantylsulfanyl)acetyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[2-(1-adamantylsulfanyl)acetyl]phenyl]pyrrolidin-2-one (CID 8513753) is 1-[3-[2-(1-adamantylsulfanyl)acetyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[2-(1-adamantylsulfanyl)acetyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[2-(1-adamantylsulfanyl)acetyl]phenyl]pyrrolidin-2-one is O=C(CSC12CC3CC(CC(C3)C1)C2)c1cccc(N2CCCC2=O)c1.
What is the InChIKey of 1-[3-[2-(1-adamantylsulfanyl)acetyl]phenyl]pyrrolidin-2-one?
The InChIKey is OUDRLQZVURYZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2S/c24-20(18-3-1-4-19(10-18)23-6-2-5-21(23)25)14-26-22-11-15-7-16(12-22)9-17(8-15)13-22/h1,3-4,10,15-17H,2,5-9,11-14H2.
What are the key properties of 1-[3-[2-(1-adamantylsulfanyl)acetyl]phenyl]pyrrolidin-2-one?
1-[3-[2-(1-adamantylsulfanyl)acetyl]phenyl]pyrrolidin-2-one has a molecular weight of 369.53 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(1-adamantylsulfanyl)acetyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 8513753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).