tert-butyl N-[3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enyl]carbamate

C13H16ClFN2O2 — CID 169468572

IUPACtert-butyl N-[3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1ccnc(Cl)c1F
InChIInChI=1S/C13H16ClFN2O2/c1-13(2,3)19-12(18)17-7-4-5-9-6-8-16-11(14)10(9)15/h4-6,8H,7H2,1-3H3,(H,17,18)
InChIKeyNTWOKCIZVMEHGF-UHFFFAOYSA-N
MW286.73 g/mol
LogP3.41
Rot. Bonds3

About tert-butyl N-[3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enyl]carbamate

tert-butyl N-[3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enyl]carbamate (PubChem CID 169468572) has the molecular formula C13H16ClFN2O2 and a molecular weight of 286.73 g/mol. Its IUPAC name is tert-butyl N-[3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enyl]carbamate
PubChem CID169468572
Molecular FormulaC13H16ClFN2O2
Molecular Weight286.73 g/mol
Exact Mass286.09
IUPAC Nametert-butyl N-[3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1ccnc(Cl)c1F
InChIInChI=1S/C13H16ClFN2O2/c1-13(2,3)19-12(18)17-7-4-5-9-6-8-16-11(14)10(9)15/h4-6,8H,7H2,1-3H3,(H,17,18)
InChIKeyNTWOKCIZVMEHGF-UHFFFAOYSA-N
XLogP3.41
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.73
LogP ≤ 53.41
H-Bond Donors ≤ 51
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-[3-(4-chloro-2-fluorophenyl)prop-2-enyl]carbamate
CID 169467051
tert-butyl 3-[[(E)-3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118636416
ethyl 4-(2-chloro-3-fluoro-4-pyridinyl)but-3-enoate
CID 170797201
tert-butyl N-[3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467081
tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467082
tert-butyl N-[3-(2-chloro-5-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467073
tert-butyl N-[(E)-3-(4-fluorophenyl)prop-2-enyl]carbamate
CID 102440441
tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enyl]carbamate
CID 169467883
tert-butyl N-[3-(6-chloropyridazin-3-yl)prop-2-enyl]carbamate
CID 169468523
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169468547
tert-butyl N-[3-(5-amino-2-chlorophenyl)prop-2-enyl]carbamate
CID 169467171
3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169467743

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enyl]carbamate (CID 169468572) is tert-butyl N-[3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC=Cc1ccnc(Cl)c1F.
What is the InChIKey of tert-butyl N-[3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enyl]carbamate?
The InChIKey is NTWOKCIZVMEHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O2/c1-13(2,3)19-12(18)17-7-4-5-9-6-8-16-11(14)10(9)15/h4-6,8H,7H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enyl]carbamate?
tert-butyl N-[3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enyl]carbamate has a molecular weight of 286.73 g/mol, XLogP of 3.41, 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-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169468572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).