(3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H21F3N2O3 — CID 122004867

IUPAC(3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)C(C)c1ccccc1
InChIInChI=1S/C17H21F3N2O3/c1-10(12-6-4-3-5-7-12)11(2)21-16(25)22-8-13(15(23)24)14(9-22)17(18,19)20/h3-7,10-11,13-14H,8-9H2,1-2H3,(H,21,25)(H,23,24)/t10?,11?,13-,14-/m1/s1
InChIKeyGLGCYYVULKYZKW-GVOSGWPFSA-N
MW358.36 g/mol
LogP3.08
Rot. Bonds4

About (3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122004867) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is (3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122004867
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Name(3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)C(C)c1ccccc1
InChIInChI=1S/C17H21F3N2O3/c1-10(12-6-4-3-5-7-12)11(2)21-16(25)22-8-13(15(23)24)14(9-22)17(18,19)20/h3-7,10-11,13-14H,8-9H2,1-2H3,(H,21,25)(H,23,24)/t10?,11?,13-,14-/m1/s1
InChIKeyGLGCYYVULKYZKW-GVOSGWPFSA-N
XLogP3.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122011688
(3S,4S)-4-(trifluoromethyl)-1-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011408
(3S,4S)-1-(2,2-diphenylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951418
(3S,4S)-1-[[3-(difluoromethyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122078746
(3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122012075
(3S,4S)-1-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122006794
(6R)-6-methyl-1,1-dioxo-N-[(2R,3R)-3-phenylbutan-2-yl]-1,4-thiazepane-4-carboxamide
CID 124830042
(3S,4S)-1-[1-(3-pyrazol-1-ylphenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004591
(3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073608
(3S,4S)-1-(4-cyclohexylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002489
(3S,4S)-1-(4-ethylsulfanylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004507
(3S,4S)-1-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122015732

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122004867) is (3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)C(C)c1ccccc1.
What is the InChIKey of (3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GLGCYYVULKYZKW-GVOSGWPFSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-10(12-6-4-3-5-7-12)11(2)21-16(25)22-8-13(15(23)24)14(9-22)17(18,19)20/h3-7,10-11,13-14H,8-9H2,1-2H3,(H,21,25)(H,23,24)/t10?,11?,13-,14-/m1/s1.
What are the key properties of (3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 358.36 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122004867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).