tert-butyl N-[2-(4-chloro-2-pyridinyl)-2-oxoethyl]-N-prop-2-enylcarbamate

C15H19ClN2O3 — CID 118367981

IUPACtert-butyl N-[2-(4-chloro-2-pyridinyl)-2-oxoethyl]-N-prop-2-enylcarbamate
SMILESC=CCN(CC(=O)c1cc(Cl)ccn1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H19ClN2O3/c1-5-8-18(14(20)21-15(2,3)4)10-13(19)12-9-11(16)6-7-17-12/h5-7,9H,1,8,10H2,2-4H3
InChIKeyLLUBCGWGHARAFT-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.34
Rot. Bonds5

About tert-butyl N-[2-(4-chloro-2-pyridinyl)-2-oxoethyl]-N-prop-2-enylcarbamate

tert-butyl N-[2-(4-chloro-2-pyridinyl)-2-oxoethyl]-N-prop-2-enylcarbamate (PubChem CID 118367981) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is tert-butyl N-[2-(4-chloro-2-pyridinyl)-2-oxoethyl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-chloro-2-pyridinyl)-2-oxoethyl]-N-prop-2-enylcarbamate
PubChem CID118367981
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Nametert-butyl N-[2-(4-chloro-2-pyridinyl)-2-oxoethyl]-N-prop-2-enylcarbamate
SMILESC=CCN(CC(=O)c1cc(Cl)ccn1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H19ClN2O3/c1-5-8-18(14(20)21-15(2,3)4)10-13(19)12-9-11(16)6-7-17-12/h5-7,9H,1,8,10H2,2-4H3
InChIKeyLLUBCGWGHARAFT-UHFFFAOYSA-N
XLogP3.34
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[bis(prop-2-enyl)amino]-1-(4-chloro-2-pyridinyl)ethanone
CID 118367954
tert-butyl N-[2-oxo-2-(1,2-thiazol-5-yl)ethyl]-N-prop-2-enylcarbamate
CID 86697894
4-chloro-N-propan-2-yl-N-prop-2-enylpyridine-2-carboxamide
CID 60746396
tert-butyl N-[2-(chloromethyl)prop-2-enyl]-N-prop-2-enylcarbamate
CID 102520805
tert-butyl N-[2-(dibenzylamino)-2-oxoethyl]-N-prop-2-enylcarbamate
CID 101196840
tert-butyl N-(2-chloro-3-pyridinyl)-N-prop-2-enylcarbamate
CID 86639381
tert-butyl N-[(2-prop-2-enoxyphenyl)methyl]-N-prop-2-enylcarbamate
CID 132608817
1-(4-chloro-2-pyridinyl)-2,2-dimethylpropan-1-one
CID 140918459
[(4-chloro-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate
CID 151937119
tert-butyl N-(3-hydroxypropyl)-N-prop-2-enylcarbamate
CID 86195236
ethyl 3-(4-chloro-2-pyridinyl)-3-oxopropanoate
CID 53404617
tert-butyl N-but-3-enyl-N-prop-2-enylcarbamate;ethene;methanamine
CID 142306508

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-chloro-2-pyridinyl)-2-oxoethyl]-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-[2-(4-chloro-2-pyridinyl)-2-oxoethyl]-N-prop-2-enylcarbamate (CID 118367981) is tert-butyl N-[2-(4-chloro-2-pyridinyl)-2-oxoethyl]-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(4-chloro-2-pyridinyl)-2-oxoethyl]-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-[2-(4-chloro-2-pyridinyl)-2-oxoethyl]-N-prop-2-enylcarbamate is C=CCN(CC(=O)c1cc(Cl)ccn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(4-chloro-2-pyridinyl)-2-oxoethyl]-N-prop-2-enylcarbamate?
The InChIKey is LLUBCGWGHARAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-5-8-18(14(20)21-15(2,3)4)10-13(19)12-9-11(16)6-7-17-12/h5-7,9H,1,8,10H2,2-4H3.
What are the key properties of tert-butyl N-[2-(4-chloro-2-pyridinyl)-2-oxoethyl]-N-prop-2-enylcarbamate?
tert-butyl N-[2-(4-chloro-2-pyridinyl)-2-oxoethyl]-N-prop-2-enylcarbamate has a molecular weight of 310.78 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-chloro-2-pyridinyl)-2-oxoethyl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 118367981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).