(3S,4S)-1-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H20F4N2O3 — CID 120953902

IUPAC(3S,4S)-1-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C(=O)N(C)Cc1cccc(F)c1)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C17H20F4N2O3/c1-10(15(24)22(2)7-11-4-3-5-12(18)6-11)23-8-13(16(25)26)14(9-23)17(19,20)21/h3-6,10,13-14H,7-9H2,1-2H3,(H,25,26)/t10?,13-,14-/m1/s1
InChIKeyLPRZDWHGIZTLNL-WDEVSDKISA-N
MW376.35 g/mol
LogP2.37
Rot. Bonds5

About (3S,4S)-1-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120953902) has the molecular formula C17H20F4N2O3 and a molecular weight of 376.35 g/mol. Its IUPAC name is (3S,4S)-1-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120953902
Molecular FormulaC17H20F4N2O3
Molecular Weight376.35 g/mol
Exact Mass376.14
IUPAC Name(3S,4S)-1-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C(=O)N(C)Cc1cccc(F)c1)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C17H20F4N2O3/c1-10(15(24)22(2)7-11-4-3-5-12(18)6-11)23-8-13(16(25)26)14(9-23)17(19,20)21/h3-6,10,13-14H,7-9H2,1-2H3,(H,25,26)/t10?,13-,14-/m1/s1
InChIKeyLPRZDWHGIZTLNL-WDEVSDKISA-N
XLogP2.37
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluorophenyl)methyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-methylpropanamide
CID 111332559
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 120759439
(3S,4S)-1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954045
N,N-diethyl-1-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 86870583
1-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-N-methylpiperidine-4-carboxamide
CID 24580188
N-[(3-fluorophenyl)methyl]-N-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 46662860
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 46508539
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 87015655
2,2-difluoro-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 103600519
2-amino-3-[(3-fluorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 115179409
2-amino-N-[(3-fluorophenyl)methyl]-N,3-dimethylbutanamide
CID 43211988
(3S,4S)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954280

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120953902) is (3S,4S)-1-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C(=O)N(C)Cc1cccc(F)c1)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LPRZDWHGIZTLNL-WDEVSDKISA-N. The full InChI is InChI=1S/C17H20F4N2O3/c1-10(15(24)22(2)7-11-4-3-5-12(18)6-11)23-8-13(16(25)26)14(9-23)17(19,20)21/h3-6,10,13-14H,7-9H2,1-2H3,(H,25,26)/t10?,13-,14-/m1/s1.
What are the key properties of (3S,4S)-1-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 376.35 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).