(3S,4R)-4-(3-fluorophenyl)-1-(2-methylsulfonylethyl)pyrrolidine-3-carboxylic acid

C14H18FNO4S — CID 72901849

IUPAC(3S,4R)-4-(3-fluorophenyl)-1-(2-methylsulfonylethyl)pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)CCN1C[C@@H](C(=O)O)[C@H](c2cccc(F)c2)C1
InChIInChI=1S/C14H18FNO4S/c1-21(19,20)6-5-16-8-12(13(9-16)14(17)18)10-3-2-4-11(15)7-10/h2-4,7,12-13H,5-6,8-9H2,1H3,(H,17,18)/t12-,13+/m0/s1
InChIKeyPMZKAYVYXLDEJN-QWHCGFSZSA-N
MW315.37 g/mol
LogP0.97
Rot. Bonds5

About (3S,4R)-4-(3-fluorophenyl)-1-(2-methylsulfonylethyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(3-fluorophenyl)-1-(2-methylsulfonylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 72901849) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is (3S,4R)-4-(3-fluorophenyl)-1-(2-methylsulfonylethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(3-fluorophenyl)-1-(2-methylsulfonylethyl)pyrrolidine-3-carboxylic acid
PubChem CID72901849
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Name(3S,4R)-4-(3-fluorophenyl)-1-(2-methylsulfonylethyl)pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)CCN1C[C@@H](C(=O)O)[C@H](c2cccc(F)c2)C1
InChIInChI=1S/C14H18FNO4S/c1-21(19,20)6-5-16-8-12(13(9-16)14(17)18)10-3-2-4-11(15)7-10/h2-4,7,12-13H,5-6,8-9H2,1H3,(H,17,18)/t12-,13+/m0/s1
InChIKeyPMZKAYVYXLDEJN-QWHCGFSZSA-N
XLogP0.97
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-4-(3-fluorophenyl)-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 133123353
(3R,4S)-4-(3-fluorophenyl)-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 133126192
(3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70708741
(3S,4R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70778734
(3S,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70755683
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153
(3S,4R)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70726253
1-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
CID 95979608
(3S,4R)-4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 70714395
(3S,4R)-4-(3-fluorophenyl)-1-[(5-pyrazolidin-3-ylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 133120521
1-(2-ethoxyethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 53405946
methyl 4-(3-fluorophenyl)-1-methylpyrrolidine-3-carboxylate
CID 102568183

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3-fluorophenyl)-1-(2-methylsulfonylethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(3-fluorophenyl)-1-(2-methylsulfonylethyl)pyrrolidine-3-carboxylic acid (CID 72901849) is (3S,4R)-4-(3-fluorophenyl)-1-(2-methylsulfonylethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(3-fluorophenyl)-1-(2-methylsulfonylethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(3-fluorophenyl)-1-(2-methylsulfonylethyl)pyrrolidine-3-carboxylic acid is CS(=O)(=O)CCN1C[C@@H](C(=O)O)[C@H](c2cccc(F)c2)C1.
What is the InChIKey of (3S,4R)-4-(3-fluorophenyl)-1-(2-methylsulfonylethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PMZKAYVYXLDEJN-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-21(19,20)6-5-16-8-12(13(9-16)14(17)18)10-3-2-4-11(15)7-10/h2-4,7,12-13H,5-6,8-9H2,1H3,(H,17,18)/t12-,13+/m0/s1.
What are the key properties of (3S,4R)-4-(3-fluorophenyl)-1-(2-methylsulfonylethyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(3-fluorophenyl)-1-(2-methylsulfonylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3-fluorophenyl)-1-(2-methylsulfonylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72901849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).