tert-butyl N-[3-(3-cyano-5-fluorophenyl)prop-2-enyl]carbamate

C15H17FN2O2 — CID 169467509

IUPACtert-butyl N-[3-(3-cyano-5-fluorophenyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1cc(F)cc(C#N)c1
InChIInChI=1S/C15H17FN2O2/c1-15(2,3)20-14(19)18-6-4-5-11-7-12(10-17)9-13(16)8-11/h4-5,7-9H,6H2,1-3H3,(H,18,19)
InChIKeyGHZBGLWNUSAIAP-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.24
Rot. Bonds3

About tert-butyl N-[3-(3-cyano-5-fluorophenyl)prop-2-enyl]carbamate

tert-butyl N-[3-(3-cyano-5-fluorophenyl)prop-2-enyl]carbamate (PubChem CID 169467509) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is tert-butyl N-[3-(3-cyano-5-fluorophenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-cyano-5-fluorophenyl)prop-2-enyl]carbamate
PubChem CID169467509
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Nametert-butyl N-[3-(3-cyano-5-fluorophenyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1cc(F)cc(C#N)c1
InChIInChI=1S/C15H17FN2O2/c1-15(2,3)20-14(19)18-6-4-5-11-7-12(10-17)9-13(16)8-11/h4-5,7-9H,6H2,1-3H3,(H,18,19)
InChIKeyGHZBGLWNUSAIAP-UHFFFAOYSA-N
XLogP3.24
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-[3-fluoro-5-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467398
tert-butyl N-[(E)-3-(4-fluorophenyl)prop-2-enyl]carbamate
CID 102440441
tert-butyl N-[3-(5-fluoro-3-pyridinyl)prop-2-enyl]carbamate
CID 169466948
9H-fluoren-9-ylmethyl N-[3-(3-cyano-5-fluorophenyl)prop-2-enyl]carbamate
CID 169469561
tert-butyl N-[3-(2-chloro-4-cyanophenyl)prop-2-enyl]carbamate
CID 169467497
tert-butyl N-[3-(5-fluoro-2-hydroxy-3-methylphenyl)prop-2-enyl]carbamate
CID 169468695
tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate
CID 115599033
tert-butyl N-[3-(3,4,5-trimethoxyphenyl)prop-2-enyl]carbamate
CID 169468365
tert-butyl N-[3-(2,3,5,6-tetrafluorophenyl)prop-2-enyl]carbamate
CID 169467729
tert-butyl N-[3-(3-chloro-5-formylphenyl)prop-2-enyl]carbamate
CID 169467394
2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]pyridine-3-carboxylic acid
CID 169467897
2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169467747

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-cyano-5-fluorophenyl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-cyano-5-fluorophenyl)prop-2-enyl]carbamate (CID 169467509) is tert-butyl N-[3-(3-cyano-5-fluorophenyl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-cyano-5-fluorophenyl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-cyano-5-fluorophenyl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC=Cc1cc(F)cc(C#N)c1.
What is the InChIKey of tert-butyl N-[3-(3-cyano-5-fluorophenyl)prop-2-enyl]carbamate?
The InChIKey is GHZBGLWNUSAIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-15(2,3)20-14(19)18-6-4-5-11-7-12(10-17)9-13(16)8-11/h4-5,7-9H,6H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[3-(3-cyano-5-fluorophenyl)prop-2-enyl]carbamate?
tert-butyl N-[3-(3-cyano-5-fluorophenyl)prop-2-enyl]carbamate has a molecular weight of 276.31 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-cyano-5-fluorophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169467509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).