(3S,4S)-1-(2-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H13F4NO4 — CID 120950371

IUPAC(3S,4S)-1-(2-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(F)c1
InChIInChI=1S/C14H13F4NO4/c1-23-7-2-3-8(11(15)4-7)12(20)19-5-9(13(21)22)10(6-19)14(16,17)18/h2-4,9-10H,5-6H2,1H3,(H,21,22)/t9-,10-/m1/s1
InChIKeyBPBVWWZVAXZWMR-NXEZZACHSA-N
MW335.25 g/mol
LogP2.17
Rot. Bonds3

About (3S,4S)-1-(2-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950371) has the molecular formula C14H13F4NO4 and a molecular weight of 335.25 g/mol. Its IUPAC name is (3S,4S)-1-(2-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950371
Molecular FormulaC14H13F4NO4
Molecular Weight335.25 g/mol
Exact Mass335.08
IUPAC Name(3S,4S)-1-(2-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(F)c1
InChIInChI=1S/C14H13F4NO4/c1-23-7-2-3-8(11(15)4-7)12(20)19-5-9(13(21)22)10(6-19)14(16,17)18/h2-4,9-10H,5-6H2,1H3,(H,21,22)/t9-,10-/m1/s1
InChIKeyBPBVWWZVAXZWMR-NXEZZACHSA-N
XLogP2.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-(2-fluoro-4,5-dimethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950185
(3S,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950516
tert-butyl (2R,6R)-4-(2-fluoro-4-methoxybenzoyl)-2,6-dimethylpiperazine-1-carboxylate
CID 156743224
2-[[(4R)-1-(2-fluoro-4-methoxybenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 128971355
azocan-1-yl-(2-fluoro-4-methoxyphenyl)methanone
CID 113218844
[(3S,4S)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 142469644
(3S,4S)-1-(3-methoxythiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950269
(3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950097
(3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951439
(2-fluoro-4-methoxyphenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102677558
(4-amino-3-methylpiperidin-1-yl)-(2-fluoro-4-methoxyphenyl)methanone
CID 103807097
(3S,4S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951850

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950371) is (3S,4S)-1-(2-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COc1ccc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(F)c1.
What is the InChIKey of (3S,4S)-1-(2-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BPBVWWZVAXZWMR-NXEZZACHSA-N. The full InChI is InChI=1S/C14H13F4NO4/c1-23-7-2-3-8(11(15)4-7)12(20)19-5-9(13(21)22)10(6-19)14(16,17)18/h2-4,9-10H,5-6H2,1H3,(H,21,22)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(2-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 335.25 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).