(3S,4S)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H19ClF3NO3 — CID 120950081

IUPAC(3S,4S)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(Cc1cccc(Cl)c1)C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C17H19ClF3NO3/c1-16(2,7-10-4-3-5-11(18)6-10)15(25)22-8-12(14(23)24)13(9-22)17(19,20)21/h3-6,12-13H,7-9H2,1-2H3,(H,23,24)/t12-,13-/m1/s1
InChIKeyGIXRJHBBNCGPAZ-CHWSQXEVSA-N
MW377.79 g/mol
LogP3.63
Rot. Bonds4

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

(3S,4S)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950081) has the molecular formula C17H19ClF3NO3 and a molecular weight of 377.79 g/mol. Its IUPAC name is (3S,4S)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950081
Molecular FormulaC17H19ClF3NO3
Molecular Weight377.79 g/mol
Exact Mass377.10
IUPAC Name(3S,4S)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(Cc1cccc(Cl)c1)C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C17H19ClF3NO3/c1-16(2,7-10-4-3-5-11(18)6-10)15(25)22-8-12(14(23)24)13(9-22)17(19,20)21/h3-6,12-13H,7-9H2,1-2H3,(H,23,24)/t12-,13-/m1/s1
InChIKeyGIXRJHBBNCGPAZ-CHWSQXEVSA-N
XLogP3.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.79
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-(2,2-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951156
3-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-dimethylpropan-1-one
CID 119635982
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3-chlorophenyl)-2,2-dimethylpropan-1-one
CID 120818145
3-(3-chlorophenyl)-1-(4-hydroxy-4-propylpiperidin-1-yl)-2,2-dimethylpropan-1-one
CID 126801904
(3S,4S)-1-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122012883
(3S,4S)-1-[2-(3-chlorophenyl)-2-methylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120951924
3-(3-chlorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 119645185
(3R,4R)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 54424893
(3S,4S)-1-[(3-chlorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120942836
cis-(1R,3S)-3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 120677230
(3S,4S)-1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122090871
(3S,4S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950431

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950081) is (3S,4S)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)(Cc1cccc(Cl)c1)C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GIXRJHBBNCGPAZ-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H19ClF3NO3/c1-16(2,7-10-4-3-5-11(18)6-10)15(25)22-8-12(14(23)24)13(9-22)17(19,20)21/h3-6,12-13H,7-9H2,1-2H3,(H,23,24)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 377.79 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).