[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] carbamate

C13H10F3N3O3 — CID 175472038

IUPAC[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] carbamate
SMILESN#Cc1ccc(N2CC(OC(N)=O)CC2=O)cc1C(F)(F)F
InChIInChI=1S/C13H10F3N3O3/c14-13(15,16)10-3-8(2-1-7(10)5-17)19-6-9(4-11(19)20)22-12(18)21/h1-3,9H,4,6H2,(H2,18,21)
InChIKeyCZHRFSSRONALGW-UHFFFAOYSA-N
MW313.24 g/mol
LogP1.78
Rot. Bonds2

About [1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] carbamate

[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] carbamate (PubChem CID 175472038) has the molecular formula C13H10F3N3O3 and a molecular weight of 313.24 g/mol. Its IUPAC name is [1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] carbamate.

Molecular Properties

Compound Name[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] carbamate
PubChem CID175472038
Molecular FormulaC13H10F3N3O3
Molecular Weight313.24 g/mol
Exact Mass313.07
IUPAC Name[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] carbamate
SMILESN#Cc1ccc(N2CC(OC(N)=O)CC2=O)cc1C(F)(F)F
InChIInChI=1S/C13H10F3N3O3/c14-13(15,16)10-3-8(2-1-7(10)5-17)19-6-9(4-11(19)20)22-12(18)21/h1-3,9H,4,6H2,(H2,18,21)
InChIKeyCZHRFSSRONALGW-UHFFFAOYSA-N
XLogP1.78
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] carbamate?
The IUPAC name of [1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] carbamate (CID 175472038) is [1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] carbamate.
What is the SMILES notation for [1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] carbamate?
The canonical SMILES for [1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] carbamate is N#Cc1ccc(N2CC(OC(N)=O)CC2=O)cc1C(F)(F)F.
What is the InChIKey of [1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] carbamate?
The InChIKey is CZHRFSSRONALGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O3/c14-13(15,16)10-3-8(2-1-7(10)5-17)19-6-9(4-11(19)20)22-12(18)21/h1-3,9H,4,6H2,(H2,18,21).
What are the key properties of [1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] carbamate?
[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] carbamate has a molecular weight of 313.24 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] carbamate is sourced from PubChem (CID 175472038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).