(4R,5S)-5-pentyl-4-(trifluoromethyl)pyrrolidin-2-one

C10H16F3NO — CID 639392

IUPAC(4R,5S)-5-pentyl-4-(trifluoromethyl)pyrrolidin-2-one
SMILESCCCCC[C@@H]1NC(=O)C[C@H]1C(F)(F)F
InChIInChI=1S/C10H16F3NO/c1-2-3-4-5-8-7(10(11,12)13)6-9(15)14-8/h7-8H,2-6H2,1H3,(H,14,15)/t7-,8+/m1/s1
InChIKeyOCISRYXDGOPRFZ-SFYZADRCSA-N
MW223.24 g/mol
LogP2.63
Rot. Bonds4

About (4R,5S)-5-pentyl-4-(trifluoromethyl)pyrrolidin-2-one

(4R,5S)-5-pentyl-4-(trifluoromethyl)pyrrolidin-2-one (PubChem CID 639392) has the molecular formula C10H16F3NO and a molecular weight of 223.24 g/mol. Its IUPAC name is (4R,5S)-5-pentyl-4-(trifluoromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-5-pentyl-4-(trifluoromethyl)pyrrolidin-2-one
PubChem CID639392
Molecular FormulaC10H16F3NO
Molecular Weight223.24 g/mol
Exact Mass223.12
IUPAC Name(4R,5S)-5-pentyl-4-(trifluoromethyl)pyrrolidin-2-one
SMILESCCCCC[C@@H]1NC(=O)C[C@H]1C(F)(F)F
InChIInChI=1S/C10H16F3NO/c1-2-3-4-5-8-7(10(11,12)13)6-9(15)14-8/h7-8H,2-6H2,1H3,(H,14,15)/t7-,8+/m1/s1
InChIKeyOCISRYXDGOPRFZ-SFYZADRCSA-N
XLogP2.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-pentyl-4-(trifluoromethyl)pyrrolidin-2-one?
The IUPAC name of (4R,5S)-5-pentyl-4-(trifluoromethyl)pyrrolidin-2-one (CID 639392) is (4R,5S)-5-pentyl-4-(trifluoromethyl)pyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-5-pentyl-4-(trifluoromethyl)pyrrolidin-2-one?
The canonical SMILES for (4R,5S)-5-pentyl-4-(trifluoromethyl)pyrrolidin-2-one is CCCCC[C@@H]1NC(=O)C[C@H]1C(F)(F)F.
What is the InChIKey of (4R,5S)-5-pentyl-4-(trifluoromethyl)pyrrolidin-2-one?
The InChIKey is OCISRYXDGOPRFZ-SFYZADRCSA-N. The full InChI is InChI=1S/C10H16F3NO/c1-2-3-4-5-8-7(10(11,12)13)6-9(15)14-8/h7-8H,2-6H2,1H3,(H,14,15)/t7-,8+/m1/s1.
What are the key properties of (4R,5S)-5-pentyl-4-(trifluoromethyl)pyrrolidin-2-one?
(4R,5S)-5-pentyl-4-(trifluoromethyl)pyrrolidin-2-one has a molecular weight of 223.24 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-pentyl-4-(trifluoromethyl)pyrrolidin-2-one is sourced from PubChem (CID 639392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).