(3S)-1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]pyrrolidine-3-carboxylic acid

C15H18FNO5S — CID 125149281

IUPAC(3S)-1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)N1CC[C@H](C(=O)O)C1
InChIInChI=1S/C15H18FNO5S/c1-10(14(18)17-7-6-11(8-17)15(19)20)9-23(21,22)13-4-2-12(16)3-5-13/h2-5,10-11H,6-9H2,1H3,(H,19,20)/t10-,11+/m1/s1
InChIKeyUCWDMANAHANLLA-MNOVXSKESA-N
MW343.38 g/mol
LogP1.17
Rot. Bonds5

About (3S)-1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]pyrrolidine-3-carboxylic acid

(3S)-1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 125149281) has the molecular formula C15H18FNO5S and a molecular weight of 343.38 g/mol. Its IUPAC name is (3S)-1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]pyrrolidine-3-carboxylic acid
PubChem CID125149281
Molecular FormulaC15H18FNO5S
Molecular Weight343.38 g/mol
Exact Mass343.09
IUPAC Name(3S)-1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)N1CC[C@H](C(=O)O)C1
InChIInChI=1S/C15H18FNO5S/c1-10(14(18)17-7-6-11(8-17)15(19)20)9-23(21,22)13-4-2-12(16)3-5-13/h2-5,10-11H,6-9H2,1H3,(H,19,20)/t10-,11+/m1/s1
InChIKeyUCWDMANAHANLLA-MNOVXSKESA-N
XLogP1.17
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonyl-2-methylpropan-1-one
CID 124611502
3-(4-fluorophenyl)sulfonyl-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119396399
(3S)-1-[(2R)-2-(4-fluorophenyl)sulfonylpropanoyl]piperidine-3-carboxylic acid
CID 125147539
(8aS)-7-[(2R)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 100700485
(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoic acid
CID 28753239
(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one
CID 125145951
1-[2-[(4-acetamidophenyl)sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid
CID 119354774
(3R)-1-(4-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125134918
(3S)-1-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 93083334
(3R)-1-[(2S)-2-(4-fluorophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 51518733
(2R)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one
CID 124594199
(2R)-1-[(3S)-3-aminopiperidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one
CID 124594197

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]pyrrolidine-3-carboxylic acid (CID 125149281) is (3S)-1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]pyrrolidine-3-carboxylic acid is C[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)N1CC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UCWDMANAHANLLA-MNOVXSKESA-N. The full InChI is InChI=1S/C15H18FNO5S/c1-10(14(18)17-7-6-11(8-17)15(19)20)9-23(21,22)13-4-2-12(16)3-5-13/h2-5,10-11H,6-9H2,1H3,(H,19,20)/t10-,11+/m1/s1.
What are the key properties of (3S)-1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125149281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).