tert-butyl N-[4-[2-(2-fluoro-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate

C19H21FN2O2 — CID 77426644

IUPACtert-butyl N-[4-[2-(2-fluoro-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(C=Cc2cccnc2F)cc1
InChIInChI=1S/C19H21FN2O2/c1-19(2,3)24-18(23)22(4)16-11-8-14(9-12-16)7-10-15-6-5-13-21-17(15)20/h5-13H,1-4H3
InChIKeyBFXQGTYIOUMXHH-UHFFFAOYSA-N
MW328.39 g/mol
LogP4.76
Rot. Bonds3

About tert-butyl N-[4-[2-(2-fluoro-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate

tert-butyl N-[4-[2-(2-fluoro-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate (PubChem CID 77426644) has the molecular formula C19H21FN2O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(2-fluoro-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(2-fluoro-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate
PubChem CID77426644
Molecular FormulaC19H21FN2O2
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC Nametert-butyl N-[4-[2-(2-fluoro-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(C=Cc2cccnc2F)cc1
InChIInChI=1S/C19H21FN2O2/c1-19(2,3)24-18(23)22(4)16-11-8-14(9-12-16)7-10-15-6-5-13-21-17(15)20/h5-13H,1-4H3
InChIKeyBFXQGTYIOUMXHH-UHFFFAOYSA-N
XLogP4.76
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-methyl-N-[4-[2-(6-methyl-3-pyridinyl)ethenyl]phenyl]carbamate
CID 123401637
tert-butyl N-[4-[2-(6-fluoro-2-pyridinyl)ethenyl]phenyl]-N-methylcarbamate
CID 77426720
tert-butyl N-[4-[2-[6-(dimethylamino)-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate
CID 123193480
tert-butyl N-(4-formylphenyl)-N-methylcarbamate
CID 58592072
tert-butyl N-[4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate
CID 88916794
[4-[(E)-2-(2-bromo-3-pyridinyl)ethenyl]phenyl]-methylcarbamic acid
CID 87416664
ethyl (E)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate
CID 149254408
tert-butyl N-[4-[2-[3-bromo-4-(2-fluoroethoxy)phenyl]ethenyl]phenyl]-N-methylcarbamate
CID 72570936
tert-butyl N-[4-[(E)-2-[4-(1-ethoxyethyl)phenyl]ethenyl]phenyl]-N-methylcarbamate
CID 130215373
2-[2-[2-[4-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethyl methanesulfinate
CID 130215393
tert-butyl N-[3-(bromomethyl)-2-pyridinyl]-N-methylcarbamate
CID 141274850
tert-butyl N-(2,6-difluoro-4-pyridinyl)-N-methylcarbamate
CID 177301285

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(2-fluoro-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[2-(2-fluoro-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate (CID 77426644) is tert-butyl N-[4-[2-(2-fluoro-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(2-fluoro-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[2-(2-fluoro-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1ccc(C=Cc2cccnc2F)cc1.
What is the InChIKey of tert-butyl N-[4-[2-(2-fluoro-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate?
The InChIKey is BFXQGTYIOUMXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2/c1-19(2,3)24-18(23)22(4)16-11-8-14(9-12-16)7-10-15-6-5-13-21-17(15)20/h5-13H,1-4H3.
What are the key properties of tert-butyl N-[4-[2-(2-fluoro-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate?
tert-butyl N-[4-[2-(2-fluoro-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate has a molecular weight of 328.39 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(2-fluoro-3-pyridinyl)ethenyl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 77426644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).