(3S,4R)-4-(4-fluorophenyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid

C18H18FNO4S — CID 70769150

IUPAC(3S,4R)-4-(4-fluorophenyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCOCc1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccc(F)cc3)C2)s1
InChIInChI=1S/C18H18FNO4S/c1-24-10-13-6-7-16(25-13)17(21)20-8-14(15(9-20)18(22)23)11-2-4-12(19)5-3-11/h2-7,14-15H,8-10H2,1H3,(H,22,23)/t14-,15+/m0/s1
InChIKeyINYVERAJESYTGF-LSDHHAIUSA-N
MW363.41 g/mol
LogP2.97
Rot. Bonds5

About (3S,4R)-4-(4-fluorophenyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-(4-fluorophenyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 70769150) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID70769150
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Name(3S,4R)-4-(4-fluorophenyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCOCc1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccc(F)cc3)C2)s1
InChIInChI=1S/C18H18FNO4S/c1-24-10-13-6-7-16(25-13)17(21)20-8-14(15(9-20)18(22)23)11-2-4-12(19)5-3-11/h2-7,14-15H,8-10H2,1H3,(H,22,23)/t14-,15+/m0/s1
InChIKeyINYVERAJESYTGF-LSDHHAIUSA-N
XLogP2.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70778558
(3S,4R)-4-(4-fluorophenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 70747428
(3S,4R)-1-(3,5-difluoro-4-methoxybenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70780583
(3S,4R)-1-[2-(4-fluorophenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 16668462
(3R,4S)-1-(2,6-difluoro-3-methoxybenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 133116982
(3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 16674834
(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51557047
(3R,4S)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 16668666
(3S,4R)-1-[2-[cyclopentyl(methyl)amino]acetyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70726235
(3S,4R)-4-(4-fluorophenyl)-1-[2-[4-(hydroxymethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid
CID 70706253
(3S,4R)-1-[2-(dimethylamino)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70728339
(3S,4R)-4-(4-fluorophenyl)-1-[2-(N-methylanilino)acetyl]pyrrolidine-3-carboxylic acid
CID 70707609

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid (CID 70769150) is (3S,4R)-4-(4-fluorophenyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid is COCc1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccc(F)cc3)C2)s1.
What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is INYVERAJESYTGF-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H18FNO4S/c1-24-10-13-6-7-16(25-13)17(21)20-8-14(15(9-20)18(22)23)11-2-4-12(19)5-3-11/h2-7,14-15H,8-10H2,1H3,(H,22,23)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(4-fluorophenyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 363.41 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluorophenyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70769150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).