(2R,3S)-2-(4-fluorophenyl)-1-methyl-5-oxo-N-[(3R)-thian-3-yl]pyrrolidine-3-carboxamide

C17H21FN2O2S — CID 97246151

IUPAC(2R,3S)-2-(4-fluorophenyl)-1-methyl-5-oxo-N-[(3R)-thian-3-yl]pyrrolidine-3-carboxamide
SMILESCN1C(=O)C[C@H](C(=O)N[C@@H]2CCCSC2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H21FN2O2S/c1-20-15(21)9-14(16(20)11-4-6-12(18)7-5-11)17(22)19-13-3-2-8-23-10-13/h4-7,13-14,16H,2-3,8-10H2,1H3,(H,19,22)/t13-,14+,16+/m1/s1
InChIKeyLQQYWBKZPVOQFA-YCPHGPKFSA-N
MW336.43 g/mol
LogP2.36
Rot. Bonds3

About (2R,3S)-2-(4-fluorophenyl)-1-methyl-5-oxo-N-[(3R)-thian-3-yl]pyrrolidine-3-carboxamide

(2R,3S)-2-(4-fluorophenyl)-1-methyl-5-oxo-N-[(3R)-thian-3-yl]pyrrolidine-3-carboxamide (PubChem CID 97246151) has the molecular formula C17H21FN2O2S and a molecular weight of 336.43 g/mol. Its IUPAC name is (2R,3S)-2-(4-fluorophenyl)-1-methyl-5-oxo-N-[(3R)-thian-3-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-(4-fluorophenyl)-1-methyl-5-oxo-N-[(3R)-thian-3-yl]pyrrolidine-3-carboxamide
PubChem CID97246151
Molecular FormulaC17H21FN2O2S
Molecular Weight336.43 g/mol
Exact Mass336.13
IUPAC Name(2R,3S)-2-(4-fluorophenyl)-1-methyl-5-oxo-N-[(3R)-thian-3-yl]pyrrolidine-3-carboxamide
SMILESCN1C(=O)C[C@H](C(=O)N[C@@H]2CCCSC2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H21FN2O2S/c1-20-15(21)9-14(16(20)11-4-6-12(18)7-5-11)17(22)19-13-3-2-8-23-10-13/h4-7,13-14,16H,2-3,8-10H2,1H3,(H,19,22)/t13-,14+,16+/m1/s1
InChIKeyLQQYWBKZPVOQFA-YCPHGPKFSA-N
XLogP2.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopentyl-2-(4-fluorophenyl)-1-methyl-6-oxopiperidine-3-carboxamide
CID 75538273
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CID 95740508
(2R,3S)-2-(4-fluorophenyl)-1-methyl-5-oxo-N-propylsulfonylpyrrolidine-3-carboxamide
CID 124572424
2-(4-fluorophenyl)-1-methyl-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
CID 71689623
(2R,3S)-2-(4-fluorophenyl)-1-methyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
CID 100856248
(2R,3S)-N-cyclohexyl-3-(4-fluorophenyl)-4-methyl-5-oxomorpholine-2-carboxamide
CID 97457540
(2S,3S)-2-(4-fluorophenyl)-1-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 138055780
N-cyclohexyl-1-methyl-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 75538079
(4R,5R)-5-(4-fluorophenyl)-1-methyl-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 124776857
(2S,3S)-2-(4-fluorophenyl)-1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 125135854
5-(4-fluorophenyl)-1-methyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 71689611
N-cyclohexyl-1-methyl-2-(4-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 56730975

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(4-fluorophenyl)-1-methyl-5-oxo-N-[(3R)-thian-3-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (2R,3S)-2-(4-fluorophenyl)-1-methyl-5-oxo-N-[(3R)-thian-3-yl]pyrrolidine-3-carboxamide (CID 97246151) is (2R,3S)-2-(4-fluorophenyl)-1-methyl-5-oxo-N-[(3R)-thian-3-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (2R,3S)-2-(4-fluorophenyl)-1-methyl-5-oxo-N-[(3R)-thian-3-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (2R,3S)-2-(4-fluorophenyl)-1-methyl-5-oxo-N-[(3R)-thian-3-yl]pyrrolidine-3-carboxamide is CN1C(=O)C[C@H](C(=O)N[C@@H]2CCCSC2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (2R,3S)-2-(4-fluorophenyl)-1-methyl-5-oxo-N-[(3R)-thian-3-yl]pyrrolidine-3-carboxamide?
The InChIKey is LQQYWBKZPVOQFA-YCPHGPKFSA-N. The full InChI is InChI=1S/C17H21FN2O2S/c1-20-15(21)9-14(16(20)11-4-6-12(18)7-5-11)17(22)19-13-3-2-8-23-10-13/h4-7,13-14,16H,2-3,8-10H2,1H3,(H,19,22)/t13-,14+,16+/m1/s1.
What are the key properties of (2R,3S)-2-(4-fluorophenyl)-1-methyl-5-oxo-N-[(3R)-thian-3-yl]pyrrolidine-3-carboxamide?
(2R,3S)-2-(4-fluorophenyl)-1-methyl-5-oxo-N-[(3R)-thian-3-yl]pyrrolidine-3-carboxamide has a molecular weight of 336.43 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(4-fluorophenyl)-1-methyl-5-oxo-N-[(3R)-thian-3-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 97246151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).