(3R)-3-[(2R)-3-hydroxy-2-methylpropyl]sulfanyl-1-(4-methylphenyl)pyrrolidin-2-one

C15H21NO2S — CID 95968638

IUPAC(3R)-3-[(2R)-3-hydroxy-2-methylpropyl]sulfanyl-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC[C@@H](SC[C@H](C)CO)C2=O)cc1
InChIInChI=1S/C15H21NO2S/c1-11-3-5-13(6-4-11)16-8-7-14(15(16)18)19-10-12(2)9-17/h3-6,12,14,17H,7-10H2,1-2H3/t12-,14-/m1/s1
InChIKeyDBKXZHBZWIPHPR-TZMCWYRMSA-N
MW279.41 g/mol
LogP2.46
Rot. Bonds5

About (3R)-3-[(2R)-3-hydroxy-2-methylpropyl]sulfanyl-1-(4-methylphenyl)pyrrolidin-2-one

(3R)-3-[(2R)-3-hydroxy-2-methylpropyl]sulfanyl-1-(4-methylphenyl)pyrrolidin-2-one (PubChem CID 95968638) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is (3R)-3-[(2R)-3-hydroxy-2-methylpropyl]sulfanyl-1-(4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[(2R)-3-hydroxy-2-methylpropyl]sulfanyl-1-(4-methylphenyl)pyrrolidin-2-one
PubChem CID95968638
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name(3R)-3-[(2R)-3-hydroxy-2-methylpropyl]sulfanyl-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC[C@@H](SC[C@H](C)CO)C2=O)cc1
InChIInChI=1S/C15H21NO2S/c1-11-3-5-13(6-4-11)16-8-7-14(15(16)18)19-10-12(2)9-17/h3-6,12,14,17H,7-10H2,1-2H3/t12-,14-/m1/s1
InChIKeyDBKXZHBZWIPHPR-TZMCWYRMSA-N
XLogP2.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-hydroxy-2-methylpropyl)sulfanyl-1-phenylpyrrolidin-2-one
CID 111542573
2-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]acetic acid
CID 115039420
3-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 71993083
N-(2-hydroxypropyl)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 110902995
3-(3-methylbutylamino)-1-(4-methylphenyl)pyrrolidin-2-one
CID 119139001
3-(3-ethylsulfanylazepane-1-carbonyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 86938919
1-(2-chlorophenyl)-3-(2,3-dihydroxypropylsulfanyl)pyrrolidin-2-one
CID 75424354
3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 110020239
2-methyl-2-[[1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid
CID 166214093
2-[1,4-bis(4-methylphenyl)-3-oxopiperazin-2-yl]acetic acid
CID 659171
3-[(6-fluoro-2-pyridinyl)amino]-1-(4-methylphenyl)pyrrolidin-2-one
CID 133353967
(3S)-3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 124571290

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2R)-3-hydroxy-2-methylpropyl]sulfanyl-1-(4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of (3R)-3-[(2R)-3-hydroxy-2-methylpropyl]sulfanyl-1-(4-methylphenyl)pyrrolidin-2-one (CID 95968638) is (3R)-3-[(2R)-3-hydroxy-2-methylpropyl]sulfanyl-1-(4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[(2R)-3-hydroxy-2-methylpropyl]sulfanyl-1-(4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for (3R)-3-[(2R)-3-hydroxy-2-methylpropyl]sulfanyl-1-(4-methylphenyl)pyrrolidin-2-one is Cc1ccc(N2CC[C@@H](SC[C@H](C)CO)C2=O)cc1.
What is the InChIKey of (3R)-3-[(2R)-3-hydroxy-2-methylpropyl]sulfanyl-1-(4-methylphenyl)pyrrolidin-2-one?
The InChIKey is DBKXZHBZWIPHPR-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-11-3-5-13(6-4-11)16-8-7-14(15(16)18)19-10-12(2)9-17/h3-6,12,14,17H,7-10H2,1-2H3/t12-,14-/m1/s1.
What are the key properties of (3R)-3-[(2R)-3-hydroxy-2-methylpropyl]sulfanyl-1-(4-methylphenyl)pyrrolidin-2-one?
(3R)-3-[(2R)-3-hydroxy-2-methylpropyl]sulfanyl-1-(4-methylphenyl)pyrrolidin-2-one has a molecular weight of 279.41 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2R)-3-hydroxy-2-methylpropyl]sulfanyl-1-(4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 95968638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).