tert-butyl N-(6-chloro-3,4-dihydropyridin-4-yl)carbamate

C10H15ClN2O2 — CID 139419498

IUPACtert-butyl N-(6-chloro-3,4-dihydropyridin-4-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1C=C(Cl)N=CC1
InChIInChI=1S/C10H15ClN2O2/c1-10(2,3)15-9(14)13-7-4-5-12-8(11)6-7/h5-7H,4H2,1-3H3,(H,13,14)
InChIKeyJMYOMOMKZJGIQS-UHFFFAOYSA-N
MW230.69 g/mol
LogP2.43
Rot. Bonds1

About tert-butyl N-(6-chloro-3,4-dihydropyridin-4-yl)carbamate

tert-butyl N-(6-chloro-3,4-dihydropyridin-4-yl)carbamate (PubChem CID 139419498) has the molecular formula C10H15ClN2O2 and a molecular weight of 230.69 g/mol. Its IUPAC name is tert-butyl N-(6-chloro-3,4-dihydropyridin-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-chloro-3,4-dihydropyridin-4-yl)carbamate
PubChem CID139419498
Molecular FormulaC10H15ClN2O2
Molecular Weight230.69 g/mol
Exact Mass230.08
IUPAC Nametert-butyl N-(6-chloro-3,4-dihydropyridin-4-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1C=C(Cl)N=CC1
InChIInChI=1S/C10H15ClN2O2/c1-10(2,3)15-9(14)13-7-4-5-12-8(11)6-7/h5-7H,4H2,1-3H3,(H,13,14)
InChIKeyJMYOMOMKZJGIQS-UHFFFAOYSA-N
XLogP2.43
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.69
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-chloro-3,4-dihydropyridin-4-yl)carbamate?
The IUPAC name of tert-butyl N-(6-chloro-3,4-dihydropyridin-4-yl)carbamate (CID 139419498) is tert-butyl N-(6-chloro-3,4-dihydropyridin-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(6-chloro-3,4-dihydropyridin-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(6-chloro-3,4-dihydropyridin-4-yl)carbamate is CC(C)(C)OC(=O)NC1C=C(Cl)N=CC1.
What is the InChIKey of tert-butyl N-(6-chloro-3,4-dihydropyridin-4-yl)carbamate?
The InChIKey is JMYOMOMKZJGIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O2/c1-10(2,3)15-9(14)13-7-4-5-12-8(11)6-7/h5-7H,4H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl N-(6-chloro-3,4-dihydropyridin-4-yl)carbamate?
tert-butyl N-(6-chloro-3,4-dihydropyridin-4-yl)carbamate has a molecular weight of 230.69 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-chloro-3,4-dihydropyridin-4-yl)carbamate is sourced from PubChem (CID 139419498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).