(3S)-1-[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]pyrrolidine-3-carboxylic acid

C17H16FNO3S — CID 124696520

IUPAC(3S)-1-[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1sc(C(=O)N2CC[C@H](C(=O)O)C2)cc1-c1ccc(F)cc1
InChIInChI=1S/C17H16FNO3S/c1-10-14(11-2-4-13(18)5-3-11)8-15(23-10)16(20)19-7-6-12(9-19)17(21)22/h2-5,8,12H,6-7,9H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyQMPYYNQRHWOQKJ-LBPRGKRZSA-N
MW333.38 g/mol
LogP3.41
Rot. Bonds3

About (3S)-1-[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]pyrrolidine-3-carboxylic acid

(3S)-1-[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 124696520) has the molecular formula C17H16FNO3S and a molecular weight of 333.38 g/mol. Its IUPAC name is (3S)-1-[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID124696520
Molecular FormulaC17H16FNO3S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC Name(3S)-1-[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1sc(C(=O)N2CC[C@H](C(=O)O)C2)cc1-c1ccc(F)cc1
InChIInChI=1S/C17H16FNO3S/c1-10-14(11-2-4-13(18)5-3-11)8-15(23-10)16(20)19-7-6-12(9-19)17(21)22/h2-5,8,12H,6-7,9H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyQMPYYNQRHWOQKJ-LBPRGKRZSA-N
XLogP3.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,5-Difluorophenyl){1-[(5-methyl-2-thienyl)carbonyl]-3-piperidinyl}methanone
CID 16190860
1-(5-{[3-(2,5-Difluorobenzoyl)-1-piperidinyl]carbonyl}-2-thienyl)ethanone
CID 16189923
[4-Phenyl-5-(trifluoromethyl)thiophen-2-yl]-pyrrolidin-1-ylmethanone
CID 2740127
N-benzyl-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide
CID 29856455
N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680415
N-Butyl-5-(3,4-difluorophenyl)-N-methyl-2-thiophenecarboxamide
CID 46082631
5-(4-fluorophenyl)-N-methyl-N-(2-phenylethyl)thiophene-2-carboxamide
CID 46082635
N-butyl-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide
CID 46082636
1-[5-(4-Fluorophenyl)thiophene-2-carbonyl]-2-methylpyrrolidine
CID 46082896
5-(4-fluorophenyl)-N-methyl-N-propylthiophene-2-carboxamide
CID 46083001
(3S*,4S*)-4-isopropyl-1-[(3-methyl-2-thienyl)carbonyl]-3-pyrrolidinecarboxylic acid
CID 72856093
(3S*,4S*)-4-isopropyl-1-[(5-methyl-3-thienyl)carbonyl]-3-pyrrolidinecarboxylic acid
CID 72888623

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]pyrrolidine-3-carboxylic acid (CID 124696520) is (3S)-1-[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]pyrrolidine-3-carboxylic acid is Cc1sc(C(=O)N2CC[C@H](C(=O)O)C2)cc1-c1ccc(F)cc1.
What is the InChIKey of (3S)-1-[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QMPYYNQRHWOQKJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16FNO3S/c1-10-14(11-2-4-13(18)5-3-11)8-15(23-10)16(20)19-7-6-12(9-19)17(21)22/h2-5,8,12H,6-7,9H2,1H3,(H,21,22)/t12-/m0/s1.
What are the key properties of (3S)-1-[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 333.38 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124696520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).