(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H12F5NO2 — CID 131958258

IUPAC(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cccc(F)c2F)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H12F5NO2/c14-10-3-1-2-7(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
InChIKeyMLUVLAGTFQRZPS-RKDXNWHRSA-N
MW309.23 g/mol
LogP2.66
Rot. Bonds3

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

(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 131958258) has the molecular formula C13H12F5NO2 and a molecular weight of 309.23 g/mol. Its IUPAC name is (3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID131958258
Molecular FormulaC13H12F5NO2
Molecular Weight309.23 g/mol
Exact Mass309.08
IUPAC Name(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cccc(F)c2F)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H12F5NO2/c14-10-3-1-2-7(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
InChIKeyMLUVLAGTFQRZPS-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-[(2,3-dimethylphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045590
(3S,4S)-1-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953814
(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953992
(3S,4S)-1-[(5-chloro-2-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953788
(3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951439
(3S,4S)-1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953784
(3S,4S)-1-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045450
1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpiperazine;hydrochloride
CID 119924222
(3S,4S)-4-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 120942811
(3S,4S)-1-[3-(4-fluoroanilino)-3-oxopropyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953916
(3S,4S)-1-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953932
2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]acetic acid
CID 79606347

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 131958258) is (3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2cccc(F)c2F)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MLUVLAGTFQRZPS-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H12F5NO2/c14-10-3-1-2-7(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-[(2,3-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(2,3-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-[(2,3-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 131958258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).