tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate

C15H19NO3 — CID 71744311

IUPACtert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)c2ccccc2C1
InChIInChI=1S/C15H19NO3/c1-15(2,3)19-14(18)16-9-8-13(17)12-7-5-4-6-11(12)10-16/h4-7H,8-10H2,1-3H3
InChIKeyXCKDLIOAOTZRJP-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.01
Rot. Bonds

About tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate

tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate (PubChem CID 71744311) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
PubChem CID71744311
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Nametert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)c2ccccc2C1
InChIInChI=1S/C15H19NO3/c1-15(2,3)19-14(18)16-9-8-13(17)12-7-5-4-6-11(12)10-16/h4-7H,8-10H2,1-3H3
InChIKeyXCKDLIOAOTZRJP-UHFFFAOYSA-N
XLogP3.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-oxo-2,4-dihydro-1H-3-benzazepine-3-carboxylate
CID 178199983
tert-butyl 8-oxo-6,7-dihydro-4H-thieno[3,2-c]azepine-5-carboxylate
CID 71305794
tert-butyl 1-oxido-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate
CID 11334192
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 22116092
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate
CID 45480473
tert-butyl 5-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825953
tert-butyl 5-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58064572
tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate
CID 169094693
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
tert-butyl 5-(5-carbamoyl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 174431028

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate?
The IUPAC name of tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate (CID 71744311) is tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate?
The canonical SMILES for tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)c2ccccc2C1.
What is the InChIKey of tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate?
The InChIKey is XCKDLIOAOTZRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(2,3)19-14(18)16-9-8-13(17)12-7-5-4-6-11(12)10-16/h4-7H,8-10H2,1-3H3.
What are the key properties of tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate?
tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate is sourced from PubChem (CID 71744311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).