tert-butyl N-(5-chloro-4-prop-2-enyl-2-pyridinyl)-N-methylcarbamate

C14H19ClN2O2 — CID 176622810

IUPACtert-butyl N-(5-chloro-4-prop-2-enyl-2-pyridinyl)-N-methylcarbamate
SMILESC=CCc1cc(N(C)C(=O)OC(C)(C)C)ncc1Cl
InChIInChI=1S/C14H19ClN2O2/c1-6-7-10-8-12(16-9-11(10)15)17(5)13(18)19-14(2,3)4/h6,8-9H,1,7H2,2-5H3
InChIKeyXTIQMNVHIYTXOK-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.83
Rot. Bonds3

About tert-butyl N-(5-chloro-4-prop-2-enyl-2-pyridinyl)-N-methylcarbamate

tert-butyl N-(5-chloro-4-prop-2-enyl-2-pyridinyl)-N-methylcarbamate (PubChem CID 176622810) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is tert-butyl N-(5-chloro-4-prop-2-enyl-2-pyridinyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(5-chloro-4-prop-2-enyl-2-pyridinyl)-N-methylcarbamate
PubChem CID176622810
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Nametert-butyl N-(5-chloro-4-prop-2-enyl-2-pyridinyl)-N-methylcarbamate
SMILESC=CCc1cc(N(C)C(=O)OC(C)(C)C)ncc1Cl
InChIInChI=1S/C14H19ClN2O2/c1-6-7-10-8-12(16-9-11(10)15)17(5)13(18)19-14(2,3)4/h6,8-9H,1,7H2,2-5H3
InChIKeyXTIQMNVHIYTXOK-UHFFFAOYSA-N
XLogP3.83
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-prop-2-enylpyridine-2-carboxylate
CID 139490009
tert-butyl N-methyl-N-(1H-pyrrolo[3,2-c]pyridin-6-yl)carbamate
CID 118988175
tert-butyl N-methyl-N-(1H-pyrrolo[2,3-c]pyridin-5-yl)carbamate
CID 76849185
tert-butyl N-(3-bromo-2H-pyrazolo[4,3-c]pyridin-6-yl)-N-methylcarbamate
CID 142603811
tert-butyl N-(4-acetyl-2-pyridinyl)-N-methylcarbamate
CID 70946479
tert-butyl N-methyl-N-[5-(methylaminomethyl)-2-pyridinyl]carbamate
CID 145198356
methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chloro-6-prop-2-enylpyridine-2-carboxylate
CID 118125606
ethyl 3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate
CID 57293438
tert-butyl N-[4-[2-[6-(dimethylamino)-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate
CID 123193480
tert-butyl N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-8-prop-2-enylpyrido[4,3-d]pyrimidin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 161282190
tert-butyl N-cyclopropyl-N-[(2,3-dichloro-5-prop-2-enylphenyl)methyl]carbamate
CID 66761816
tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate
CID 58696265

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-chloro-4-prop-2-enyl-2-pyridinyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(5-chloro-4-prop-2-enyl-2-pyridinyl)-N-methylcarbamate (CID 176622810) is tert-butyl N-(5-chloro-4-prop-2-enyl-2-pyridinyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(5-chloro-4-prop-2-enyl-2-pyridinyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(5-chloro-4-prop-2-enyl-2-pyridinyl)-N-methylcarbamate is C=CCc1cc(N(C)C(=O)OC(C)(C)C)ncc1Cl.
What is the InChIKey of tert-butyl N-(5-chloro-4-prop-2-enyl-2-pyridinyl)-N-methylcarbamate?
The InChIKey is XTIQMNVHIYTXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-6-7-10-8-12(16-9-11(10)15)17(5)13(18)19-14(2,3)4/h6,8-9H,1,7H2,2-5H3.
What are the key properties of tert-butyl N-(5-chloro-4-prop-2-enyl-2-pyridinyl)-N-methylcarbamate?
tert-butyl N-(5-chloro-4-prop-2-enyl-2-pyridinyl)-N-methylcarbamate has a molecular weight of 282.77 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-chloro-4-prop-2-enyl-2-pyridinyl)-N-methylcarbamate is sourced from PubChem (CID 176622810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).