N-(5-hydroxy-4-methylpentyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C13H21F3N2O3 — CID 103861884

IUPACN-(5-hydroxy-4-methylpentyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCC(CO)CCCNC(=O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-9(7-19)3-2-4-17-12(21)10-5-11(20)18(6-10)8-13(14,15)16/h9-10,19H,2-8H2,1H3,(H,17,21)
InChIKeyCELRMUZUXJFEQJ-UHFFFAOYSA-N
MW310.32 g/mol
LogP0.92
Rot. Bonds7

About N-(5-hydroxy-4-methylpentyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

N-(5-hydroxy-4-methylpentyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 103861884) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is N-(5-hydroxy-4-methylpentyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-4-methylpentyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID103861884
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC NameN-(5-hydroxy-4-methylpentyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCC(CO)CCCNC(=O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-9(7-19)3-2-4-17-12(21)10-5-11(20)18(6-10)8-13(14,15)16/h9-10,19H,2-8H2,1H3,(H,17,21)
InChIKeyCELRMUZUXJFEQJ-UHFFFAOYSA-N
XLogP0.92
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone
CID 67294139
[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[(3R)-pyrrolidin-3-yl]methanone;hydrochloride
CID 67294225
[4,4-Difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 67295581
(4,4-Difluoro-2-(hydroxymethyl)pyrrolidin-1-yl)(pyrrolidin-3-yl)methanone
CID 67295582
[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone
CID 123613326
N-(3-hydroxypropyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 43419680
N-(1-hydroxybutan-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 43419704
4-[3-(Hydroxymethyl)piperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 43430785
[3-(Hydroxymethyl)piperidin-1-yl]-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 55227456
N-(1-hydroxy-4-methylpentan-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 61245334
N-(3-hydroxybutyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 64458735
N-(3-hydroxy-2-methylpropyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 65031817

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-4-methylpentyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(5-hydroxy-4-methylpentyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 103861884) is N-(5-hydroxy-4-methylpentyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(5-hydroxy-4-methylpentyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(5-hydroxy-4-methylpentyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is CC(CO)CCCNC(=O)C1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of N-(5-hydroxy-4-methylpentyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is CELRMUZUXJFEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-9(7-19)3-2-4-17-12(21)10-5-11(20)18(6-10)8-13(14,15)16/h9-10,19H,2-8H2,1H3,(H,17,21).
What are the key properties of N-(5-hydroxy-4-methylpentyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
N-(5-hydroxy-4-methylpentyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 310.32 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-4-methylpentyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 103861884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).