(3S)-3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-2-one

C6H9F3N2O — CID 90047014

IUPAC(3S)-3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESNC([C@@H]1CCNC1=O)C(F)(F)F
InChIInChI=1S/C6H9F3N2O/c7-6(8,9)4(10)3-1-2-11-5(3)12/h3-4H,1-2,10H2,(H,11,12)/t3-,4?/m0/s1
InChIKeyXHPFYXFMCLOMFF-WUCPZUCCSA-N
MW182.14 g/mol
LogP0.01
Rot. Bonds1

About (3S)-3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-2-one

(3S)-3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 90047014) has the molecular formula C6H9F3N2O and a molecular weight of 182.14 g/mol. Its IUPAC name is (3S)-3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID90047014
Molecular FormulaC6H9F3N2O
Molecular Weight182.14 g/mol
Exact Mass182.07
IUPAC Name(3S)-3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESNC([C@@H]1CCNC1=O)C(F)(F)F
InChIInChI=1S/C6H9F3N2O/c7-6(8,9)4(10)3-1-2-11-5(3)12/h3-4H,1-2,10H2,(H,11,12)/t3-,4?/m0/s1
InChIKeyXHPFYXFMCLOMFF-WUCPZUCCSA-N
XLogP0.01
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 90047014) is (3S)-3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-2-one is NC([C@@H]1CCNC1=O)C(F)(F)F.
What is the InChIKey of (3S)-3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is XHPFYXFMCLOMFF-WUCPZUCCSA-N. The full InChI is InChI=1S/C6H9F3N2O/c7-6(8,9)4(10)3-1-2-11-5(3)12/h3-4H,1-2,10H2,(H,11,12)/t3-,4?/m0/s1.
What are the key properties of (3S)-3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-2-one?
(3S)-3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 182.14 g/mol, XLogP of 0.01, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-amino-2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 90047014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).