(3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C18H21F3N2O3 — CID 120954000

IUPAC(3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(CC(=O)N(Cc2ccccc2)C2CC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C18H21F3N2O3/c19-18(20,21)15-10-22(9-14(15)17(25)26)11-16(24)23(13-6-7-13)8-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2,(H,25,26)/t14-,15-/m1/s1
InChIKeyMBXGAMLKOCTDMP-HUUCEWRRSA-N
MW370.37 g/mol
LogP2.37
Rot. Bonds6

About (3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120954000) has the molecular formula C18H21F3N2O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is (3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120954000
Molecular FormulaC18H21F3N2O3
Molecular Weight370.37 g/mol
Exact Mass370.15
IUPAC Name(3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(CC(=O)N(Cc2ccccc2)C2CC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C18H21F3N2O3/c19-18(20,21)15-10-22(9-14(15)17(25)26)11-16(24)23(13-6-7-13)8-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2,(H,25,26)/t14-,15-/m1/s1
InChIKeyMBXGAMLKOCTDMP-HUUCEWRRSA-N
XLogP2.37
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120953999
(3S,4S)-1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120849
N-benzyl-N-cyclopropyl-2-(2,2,2-trifluoroethylamino)acetamide
CID 78924228
(3S,4S)-1-(cyclopentylmethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954258
(3S,4S)-1-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953814
1-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121388
(3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120953759
(3S,4S)-1-[2-(2-ethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954144
(3S,4S)-1-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120953949
N-benzyl-N-cyclopropyl-3,3-diphenylpropanamide
CID 55549162
N-benzyl-N-cyclopropyl-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]acetamide
CID 86868293
(3S,4S)-1-[2-[[3-(methoxymethyl)phenyl]methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954430

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120954000) is (3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(CC(=O)N(Cc2ccccc2)C2CC2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MBXGAMLKOCTDMP-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H21F3N2O3/c19-18(20,21)15-10-22(9-14(15)17(25)26)11-16(24)23(13-6-7-13)8-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2,(H,25,26)/t14-,15-/m1/s1.
What are the key properties of (3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 370.37 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120954000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).