(3S,4S)-1-[2-(2-methylpentanoylamino)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H24F3N3O4 — CID 122015300

IUPAC(3S,4S)-1-[2-(2-methylpentanoylamino)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCC(C)C(=O)NCCNC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C15H24F3N3O4/c1-3-4-9(2)12(22)19-5-6-20-14(25)21-7-10(13(23)24)11(8-21)15(16,17)18/h9-11H,3-8H2,1-2H3,(H,19,22)(H,20,25)(H,23,24)/t9?,10-,11-/m1/s1
InChIKeyNMDVUQXTLDMISM-FHZGLPGMSA-N
MW367.37 g/mol
LogP1.44
Rot. Bonds7

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

(3S,4S)-1-[2-(2-methylpentanoylamino)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122015300) has the molecular formula C15H24F3N3O4 and a molecular weight of 367.37 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2-methylpentanoylamino)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2-methylpentanoylamino)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122015300
Molecular FormulaC15H24F3N3O4
Molecular Weight367.37 g/mol
Exact Mass367.17
IUPAC Name(3S,4S)-1-[2-(2-methylpentanoylamino)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCC(C)C(=O)NCCNC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C15H24F3N3O4/c1-3-4-9(2)12(22)19-5-6-20-14(25)21-7-10(13(23)24)11(8-21)15(16,17)18/h9-11H,3-8H2,1-2H3,(H,19,22)(H,20,25)(H,23,24)/t9?,10-,11-/m1/s1
InChIKeyNMDVUQXTLDMISM-FHZGLPGMSA-N
XLogP1.44
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-1-(2-tert-butylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002596
(3S,4S)-1-[(2-methoxy-3-methylpentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122016067
(3S,4S)-1-[(2-methoxy-2-methylbutyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122016306
(3S,4S)-1-[3-(4-propan-2-ylphenyl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002631
(3S,4S)-1-(4-ethylsulfanylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004507
(3S,4S)-1-(4-cyclopentylbutylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004387
(3S,4S)-1-[(1-ethylcyclopentyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122006668
(3S,4S)-1-(2-methylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951080
(3S,4S)-1-(4-cyclohexylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002489
(3S,4S)-1-[[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)propyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122006329
(3S,4S)-1-(2,3-dimethylbutanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951614
(3S,4S)-1-[(3-methylcyclobutyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004888

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2-methylpentanoylamino)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(2-methylpentanoylamino)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122015300) is (3S,4S)-1-[2-(2-methylpentanoylamino)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(2-methylpentanoylamino)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(2-methylpentanoylamino)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCCC(C)C(=O)NCCNC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[2-(2-methylpentanoylamino)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NMDVUQXTLDMISM-FHZGLPGMSA-N. The full InChI is InChI=1S/C15H24F3N3O4/c1-3-4-9(2)12(22)19-5-6-20-14(25)21-7-10(13(23)24)11(8-21)15(16,17)18/h9-11H,3-8H2,1-2H3,(H,19,22)(H,20,25)(H,23,24)/t9?,10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(2-methylpentanoylamino)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(2-methylpentanoylamino)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 367.37 g/mol, XLogP of 1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2-methylpentanoylamino)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122015300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).