tert-butyl 2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate

C15H22N2O3 — CID 58006341

IUPACtert-butyl 2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
SMILESCOc1ccc2c(n1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C15H22N2O3/c1-15(2,3)20-14(18)17-9-7-11-5-6-13(19-4)16-12(11)8-10-17/h5-6H,7-10H2,1-4H3
InChIKeyNCPDXJHPZSOFNQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.43
Rot. Bonds1

About tert-butyl 2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate

tert-butyl 2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate (PubChem CID 58006341) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is tert-butyl 2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
PubChem CID58006341
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Nametert-butyl 2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
SMILESCOc1ccc2c(n1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C15H22N2O3/c1-15(2,3)20-14(18)17-9-7-11-5-6-13(19-4)16-12(11)8-10-17/h5-6H,7-10H2,1-4H3
InChIKeyNCPDXJHPZSOFNQ-UHFFFAOYSA-N
XLogP2.43
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl 2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate (CID 58006341) is tert-butyl 2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl 2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate is COc1ccc2c(n1)CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
The InChIKey is NCPDXJHPZSOFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-15(2,3)20-14(18)17-9-7-11-5-6-13(19-4)16-12(11)8-10-17/h5-6H,7-10H2,1-4H3.
What are the key properties of tert-butyl 2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
tert-butyl 2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate is sourced from PubChem (CID 58006341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).