(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H12F5NO2 — CID 120953992

IUPAC(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccc(F)c(F)c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H12F5NO2/c14-10-2-1-7(3-11(10)15)4-19-5-8(12(20)21)9(6-19)13(16,17)18/h1-3,8-9H,4-6H2,(H,20,21)/t8-,9-/m1/s1
InChIKeyZSAGCUFVKSHBQE-RKDXNWHRSA-N
MW309.23 g/mol
LogP2.66
Rot. Bonds3

About (3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120953992) has the molecular formula C13H12F5NO2 and a molecular weight of 309.23 g/mol. Its IUPAC name is (3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120953992
Molecular FormulaC13H12F5NO2
Molecular Weight309.23 g/mol
Exact Mass309.08
IUPAC Name(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccc(F)c(F)c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H12F5NO2/c14-10-2-1-7(3-11(10)15)4-19-5-8(12(20)21)9(6-19)13(16,17)18/h1-3,8-9H,4-6H2,(H,20,21)/t8-,9-/m1/s1
InChIKeyZSAGCUFVKSHBQE-RKDXNWHRSA-N
XLogP2.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953814
1-[(3,4-difluorophenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918627
(3S,4S)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120953807
(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 131958258
(3S,4S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045551
(3S,4S)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045477
1-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 81155927
(3S,4S)-1-[(5-chloro-2-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953788
(3S,4S)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954555
(3S,4S)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045401
(3S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 134706937
(3S,4S)-1-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120942836

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120953992) is (3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2ccc(F)c(F)c2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZSAGCUFVKSHBQE-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H12F5NO2/c14-10-2-1-7(3-11(10)15)4-19-5-8(12(20)21)9(6-19)13(16,17)18/h1-3,8-9H,4-6H2,(H,20,21)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 309.23 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).