tert-butyl 6-oxo-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine-1-carboxylate

C14H24N2O3 — CID 102236237

IUPACtert-butyl 6-oxo-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2NC(=O)CCCC21
InChIInChI=1S/C14H24N2O3/c1-14(2,3)19-13(18)16-9-5-6-10-11(16)7-4-8-12(17)15-10/h10-11H,4-9H2,1-3H3,(H,15,17)
InChIKeyHOYWUVGAHAPPML-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.05
Rot. Bonds

About tert-butyl 6-oxo-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine-1-carboxylate

tert-butyl 6-oxo-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine-1-carboxylate (PubChem CID 102236237) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is tert-butyl 6-oxo-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-oxo-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine-1-carboxylate
PubChem CID102236237
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Nametert-butyl 6-oxo-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2NC(=O)CCCC21
InChIInChI=1S/C14H24N2O3/c1-14(2,3)19-13(18)16-9-5-6-10-11(16)7-4-8-12(17)15-10/h10-11H,4-9H2,1-3H3,(H,15,17)
InChIKeyHOYWUVGAHAPPML-UHFFFAOYSA-N
XLogP2.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 6-oxo-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
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CID 58739322
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxaline-1-carboxylate
CID 58110345
tert-butyl 2-(3-oxocyclopentyl)pyrrolidine-1-carboxylate
CID 139022722
tert-butyl 2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine-4-carboxylate
CID 118488087
tert-butyl (3aR,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
CID 86334648
tert-butyl (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 86332351
tert-butyl 2-(2,6-dioxocyclohexyl)piperidine-1-carboxylate
CID 103845860
tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
CID 178143547
tert-butyl 5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1,7-naphthyridine-1-carboxylate
CID 83671533
tert-butyl (3aR,6aS)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazole-3-carboxylate
CID 58464091
tert-butyl 2-cyclohexylpiperidine-1-carboxylate
CID 164666573

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-oxo-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine-1-carboxylate?
The IUPAC name of tert-butyl 6-oxo-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine-1-carboxylate (CID 102236237) is tert-butyl 6-oxo-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-oxo-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine-1-carboxylate?
The canonical SMILES for tert-butyl 6-oxo-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC2NC(=O)CCCC21.
What is the InChIKey of tert-butyl 6-oxo-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine-1-carboxylate?
The InChIKey is HOYWUVGAHAPPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-14(2,3)19-13(18)16-9-5-6-10-11(16)7-4-8-12(17)15-10/h10-11H,4-9H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl 6-oxo-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine-1-carboxylate?
tert-butyl 6-oxo-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine-1-carboxylate has a molecular weight of 268.36 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-oxo-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine-1-carboxylate is sourced from PubChem (CID 102236237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).