(3S,4S)-1-[2-amino-1-(4-bromophenyl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

C14H15BrClF3N2O3 — CID 120954271

IUPAC(3S,4S)-1-[2-amino-1-(4-bromophenyl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.NC(=O)C(c1ccc(Br)cc1)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C14H14BrF3N2O3.ClH/c15-8-3-1-7(2-4-8)11(12(19)21)20-5-9(13(22)23)10(6-20)14(16,17)18;/h1-4,9-11H,5-6H2,(H2,19,21)(H,22,23);1H/t9-,10-,11?;/m1./s1
InChIKeyUGEFLUXKGFLAQI-MBXAJCBQSA-N
MW431.64 g/mol
LogP2.59
Rot. Bonds4

About (3S,4S)-1-[2-amino-1-(4-bromophenyl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

(3S,4S)-1-[2-amino-1-(4-bromophenyl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120954271) has the molecular formula C14H15BrClF3N2O3 and a molecular weight of 431.64 g/mol. Its IUPAC name is (3S,4S)-1-[2-amino-1-(4-bromophenyl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-[2-amino-1-(4-bromophenyl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID120954271
Molecular FormulaC14H15BrClF3N2O3
Molecular Weight431.64 g/mol
Exact Mass429.99
IUPAC Name(3S,4S)-1-[2-amino-1-(4-bromophenyl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.NC(=O)C(c1ccc(Br)cc1)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C14H14BrF3N2O3.ClH/c15-8-3-1-7(2-4-8)11(12(19)21)20-5-9(13(22)23)10(6-20)14(16,17)18;/h1-4,9-11H,5-6H2,(H2,19,21)(H,22,23);1H/t9-,10-,11?;/m1./s1
InChIKeyUGEFLUXKGFLAQI-MBXAJCBQSA-N
XLogP2.59
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.64
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-1-[2-amino-1-(4-bromophenyl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(4-bromophenyl)ethyl]pyrrolidine-3,4-dicarboxamide;hydrochloride
CID 175168204
(3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950216
(2R)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-phenylacetamide
CID 92787390
(3S,4S)-1-(2,2-diphenylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951418
(3S,4S)-4-(trifluoromethyl)-1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidine-3-carboxylic acid
CID 122063588
(3S,4S)-1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954493
(3S,4S)-1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954045
(3S,4S)-1-(2-thiophen-3-ylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951330
(3S,4S)-1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120953949
1-[(4-bromophenyl)-carboxymethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690265
(3S,4S)-1-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954521
(3S,4S)-1-[(3-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073434

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-amino-1-(4-bromophenyl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4S)-1-[2-amino-1-(4-bromophenyl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 120954271) is (3S,4S)-1-[2-amino-1-(4-bromophenyl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S)-1-[2-amino-1-(4-bromophenyl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S)-1-[2-amino-1-(4-bromophenyl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is Cl.NC(=O)C(c1ccc(Br)cc1)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[2-amino-1-(4-bromophenyl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is UGEFLUXKGFLAQI-MBXAJCBQSA-N. The full InChI is InChI=1S/C14H14BrF3N2O3.ClH/c15-8-3-1-7(2-4-8)11(12(19)21)20-5-9(13(22)23)10(6-20)14(16,17)18;/h1-4,9-11H,5-6H2,(H2,19,21)(H,22,23);1H/t9-,10-,11?;/m1./s1.
What are the key properties of (3S,4S)-1-[2-amino-1-(4-bromophenyl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4S)-1-[2-amino-1-(4-bromophenyl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 431.64 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-amino-1-(4-bromophenyl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120954271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).