tert-butyl N-[(Z)-3-fluoro-4-(3-methyl-1,2-dihydropyridin-4-yl)but-2-enyl]carbamate

C15H23FN2O2 — CID 174990015

IUPACtert-butyl N-[(Z)-3-fluoro-4-(3-methyl-1,2-dihydropyridin-4-yl)but-2-enyl]carbamate
SMILESCC1=C(C/C(F)=C/CNC(=O)OC(C)(C)C)C=CNC1
InChIInChI=1S/C15H23FN2O2/c1-11-10-17-7-5-12(11)9-13(16)6-8-18-14(19)20-15(2,3)4/h5-7,17H,8-10H2,1-4H3,(H,18,19)/b13-6-
InChIKeySEFWEYAGRLJUPE-MLPAPPSSSA-N
MW282.36 g/mol
LogP3.19
Rot. Bonds4

About tert-butyl N-[(Z)-3-fluoro-4-(3-methyl-1,2-dihydropyridin-4-yl)but-2-enyl]carbamate

tert-butyl N-[(Z)-3-fluoro-4-(3-methyl-1,2-dihydropyridin-4-yl)but-2-enyl]carbamate (PubChem CID 174990015) has the molecular formula C15H23FN2O2 and a molecular weight of 282.36 g/mol. Its IUPAC name is tert-butyl N-[(Z)-3-fluoro-4-(3-methyl-1,2-dihydropyridin-4-yl)but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-3-fluoro-4-(3-methyl-1,2-dihydropyridin-4-yl)but-2-enyl]carbamate
PubChem CID174990015
Molecular FormulaC15H23FN2O2
Molecular Weight282.36 g/mol
Exact Mass282.17
IUPAC Nametert-butyl N-[(Z)-3-fluoro-4-(3-methyl-1,2-dihydropyridin-4-yl)but-2-enyl]carbamate
SMILESCC1=C(C/C(F)=C/CNC(=O)OC(C)(C)C)C=CNC1
InChIInChI=1S/C15H23FN2O2/c1-11-10-17-7-5-12(11)9-13(16)6-8-18-14(19)20-15(2,3)4/h5-7,17H,8-10H2,1-4H3,(H,18,19)/b13-6-
InChIKeySEFWEYAGRLJUPE-MLPAPPSSSA-N
XLogP3.19
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-3-fluoro-4-(3-methyl-1,2-dihydropyridin-4-yl)but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-3-fluoro-4-(3-methyl-1,2-dihydropyridin-4-yl)but-2-enyl]carbamate (CID 174990015) is tert-butyl N-[(Z)-3-fluoro-4-(3-methyl-1,2-dihydropyridin-4-yl)but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-3-fluoro-4-(3-methyl-1,2-dihydropyridin-4-yl)but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-3-fluoro-4-(3-methyl-1,2-dihydropyridin-4-yl)but-2-enyl]carbamate is CC1=C(C/C(F)=C/CNC(=O)OC(C)(C)C)C=CNC1.
What is the InChIKey of tert-butyl N-[(Z)-3-fluoro-4-(3-methyl-1,2-dihydropyridin-4-yl)but-2-enyl]carbamate?
The InChIKey is SEFWEYAGRLJUPE-MLPAPPSSSA-N. The full InChI is InChI=1S/C15H23FN2O2/c1-11-10-17-7-5-12(11)9-13(16)6-8-18-14(19)20-15(2,3)4/h5-7,17H,8-10H2,1-4H3,(H,18,19)/b13-6-.
What are the key properties of tert-butyl N-[(Z)-3-fluoro-4-(3-methyl-1,2-dihydropyridin-4-yl)but-2-enyl]carbamate?
tert-butyl N-[(Z)-3-fluoro-4-(3-methyl-1,2-dihydropyridin-4-yl)but-2-enyl]carbamate has a molecular weight of 282.36 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-3-fluoro-4-(3-methyl-1,2-dihydropyridin-4-yl)but-2-enyl]carbamate is sourced from PubChem (CID 174990015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).