tert-butyl N-(2-chloro-3-pyridinyl)-N-prop-2-enylcarbamate

C13H17ClN2O2 — CID 86639381

IUPACtert-butyl N-(2-chloro-3-pyridinyl)-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)c1cccnc1Cl
InChIInChI=1S/C13H17ClN2O2/c1-5-9-16(12(17)18-13(2,3)4)10-7-6-8-15-11(10)14/h5-8H,1,9H2,2-4H3
InChIKeyDKGKYHWZRJDIMZ-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.66
Rot. Bonds3

About tert-butyl N-(2-chloro-3-pyridinyl)-N-prop-2-enylcarbamate

tert-butyl N-(2-chloro-3-pyridinyl)-N-prop-2-enylcarbamate (PubChem CID 86639381) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is tert-butyl N-(2-chloro-3-pyridinyl)-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-chloro-3-pyridinyl)-N-prop-2-enylcarbamate
PubChem CID86639381
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Nametert-butyl N-(2-chloro-3-pyridinyl)-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)c1cccnc1Cl
InChIInChI=1S/C13H17ClN2O2/c1-5-9-16(12(17)18-13(2,3)4)10-7-6-8-15-11(10)14/h5-8H,1,9H2,2-4H3
InChIKeyDKGKYHWZRJDIMZ-UHFFFAOYSA-N
XLogP3.66
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-chloro-3-pyridinyl)-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-(2-chloro-3-pyridinyl)-N-prop-2-enylcarbamate (CID 86639381) is tert-butyl N-(2-chloro-3-pyridinyl)-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-(2-chloro-3-pyridinyl)-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-(2-chloro-3-pyridinyl)-N-prop-2-enylcarbamate is C=CCN(C(=O)OC(C)(C)C)c1cccnc1Cl.
What is the InChIKey of tert-butyl N-(2-chloro-3-pyridinyl)-N-prop-2-enylcarbamate?
The InChIKey is DKGKYHWZRJDIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-5-9-16(12(17)18-13(2,3)4)10-7-6-8-15-11(10)14/h5-8H,1,9H2,2-4H3.
What are the key properties of tert-butyl N-(2-chloro-3-pyridinyl)-N-prop-2-enylcarbamate?
tert-butyl N-(2-chloro-3-pyridinyl)-N-prop-2-enylcarbamate has a molecular weight of 268.74 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-chloro-3-pyridinyl)-N-prop-2-enylcarbamate is sourced from PubChem (CID 86639381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).