tert-butyl N-[4-(3-cyanoprop-1-enyl)-2-fluorophenyl]carbamate

C15H17FN2O2 — CID 170800686

IUPACtert-butyl N-[4-(3-cyanoprop-1-enyl)-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C=CCC#N)cc1F
InChIInChI=1S/C15H17FN2O2/c1-15(2,3)20-14(19)18-13-8-7-11(10-12(13)16)6-4-5-9-17/h4,6-8,10H,5H2,1-3H3,(H,18,19)
InChIKeyCTWSPWAURQLWPK-UHFFFAOYSA-N
MW276.31 g/mol
LogP4.10
Rot. Bonds3

About tert-butyl N-[4-(3-cyanoprop-1-enyl)-2-fluorophenyl]carbamate

tert-butyl N-[4-(3-cyanoprop-1-enyl)-2-fluorophenyl]carbamate (PubChem CID 170800686) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is tert-butyl N-[4-(3-cyanoprop-1-enyl)-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-cyanoprop-1-enyl)-2-fluorophenyl]carbamate
PubChem CID170800686
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Nametert-butyl N-[4-(3-cyanoprop-1-enyl)-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C=CCC#N)cc1F
InChIInChI=1S/C15H17FN2O2/c1-15(2,3)20-14(19)18-13-8-7-11(10-12(13)16)6-4-5-9-17/h4,6-8,10H,5H2,1-3H3,(H,18,19)
InChIKeyCTWSPWAURQLWPK-UHFFFAOYSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-[2-fluoro-4-(4-sulfanylbut-1-enyl)phenyl]carbamate
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[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methanesulfinic acid
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tert-butyl N-[5-[(2-cyanoacetyl)amino]-2-fluorophenyl]carbamate
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tert-butyl N-[5-(cyanomethyl)-2-methoxyphenyl]carbamate
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tert-butyl N-[4-(4-amino-4-oxobut-1-ynyl)-2-fluorophenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-cyanoprop-1-enyl)-2-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-cyanoprop-1-enyl)-2-fluorophenyl]carbamate (CID 170800686) is tert-butyl N-[4-(3-cyanoprop-1-enyl)-2-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-cyanoprop-1-enyl)-2-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-cyanoprop-1-enyl)-2-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C=CCC#N)cc1F.
What is the InChIKey of tert-butyl N-[4-(3-cyanoprop-1-enyl)-2-fluorophenyl]carbamate?
The InChIKey is CTWSPWAURQLWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-15(2,3)20-14(19)18-13-8-7-11(10-12(13)16)6-4-5-9-17/h4,6-8,10H,5H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[4-(3-cyanoprop-1-enyl)-2-fluorophenyl]carbamate?
tert-butyl N-[4-(3-cyanoprop-1-enyl)-2-fluorophenyl]carbamate has a molecular weight of 276.31 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-cyanoprop-1-enyl)-2-fluorophenyl]carbamate is sourced from PubChem (CID 170800686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).