(3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H12F4N2O3 — CID 122073608

IUPAC(3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Nc2ccccc2F)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H12F4N2O3/c14-9-3-1-2-4-10(9)18-12(22)19-5-7(11(20)21)8(6-19)13(15,16)17/h1-4,7-8H,5-6H2,(H,18,22)(H,20,21)/t7-,8-/m1/s1
InChIKeyGUNVSDFKDXPAEE-HTQZYQBOSA-N
MW320.24 g/mol
LogP2.55
Rot. Bonds2

About (3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122073608) has the molecular formula C13H12F4N2O3 and a molecular weight of 320.24 g/mol. Its IUPAC name is (3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122073608
Molecular FormulaC13H12F4N2O3
Molecular Weight320.24 g/mol
Exact Mass320.08
IUPAC Name(3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Nc2ccccc2F)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H12F4N2O3/c14-9-3-1-2-4-10(9)18-12(22)19-5-7(11(20)21)8(6-19)13(15,16)17/h1-4,7-8H,5-6H2,(H,18,22)(H,20,21)/t7-,8-/m1/s1
InChIKeyGUNVSDFKDXPAEE-HTQZYQBOSA-N
XLogP2.55
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.24
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-[(2-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073426
(3S,4S)-1-[(2,4-difluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073726
(3S,4S)-1-(naphthalen-1-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073552
(3S,4S)-1-[[2-(trifluoromethoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122075015
(3R,4S)-N-(2-fluorophenyl)-3,4-dihydroxypyrrolidine-1-carboxamide
CID 79410579
(3S,4S)-4-(trifluoromethyl)-1-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122086588
(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122077295
(3S,4S)-1-[(2-chloro-4-fluoro-5-methylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122093239
(3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951439
(3S,4S)-1-[(3-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073434
(3S,4S)-1-[(3-phenoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122078048
(3S,4S)-1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122087677

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122073608) is (3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)Nc2ccccc2F)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GUNVSDFKDXPAEE-HTQZYQBOSA-N. The full InChI is InChI=1S/C13H12F4N2O3/c14-9-3-1-2-4-10(9)18-12(22)19-5-7(11(20)21)8(6-19)13(15,16)17/h1-4,7-8H,5-6H2,(H,18,22)(H,20,21)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 320.24 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122073608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).