tert-butyl 8-methyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine-5-carboxylate

C15H28N2O2 — CID 82667287

IUPACtert-butyl 8-methyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine-5-carboxylate
SMILESCC1CCN(C(=O)OC(C)(C)C)C2CCCNC2C1
InChIInChI=1S/C15H28N2O2/c1-11-7-9-17(14(18)19-15(2,3)4)13-6-5-8-16-12(13)10-11/h11-13,16H,5-10H2,1-4H3
InChIKeyZQLZJABLLACZSR-UHFFFAOYSA-N
MW268.40 g/mol
LogP2.77
Rot. Bonds

About tert-butyl 8-methyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine-5-carboxylate

tert-butyl 8-methyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine-5-carboxylate (PubChem CID 82667287) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is tert-butyl 8-methyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-methyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine-5-carboxylate
PubChem CID82667287
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Nametert-butyl 8-methyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine-5-carboxylate
SMILESCC1CCN(C(=O)OC(C)(C)C)C2CCCNC2C1
InChIInChI=1S/C15H28N2O2/c1-11-7-9-17(14(18)19-15(2,3)4)13-6-5-8-16-12(13)10-11/h11-13,16H,5-10H2,1-4H3
InChIKeyZQLZJABLLACZSR-UHFFFAOYSA-N
XLogP2.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 8-methyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine-5-carboxylate with MolForge

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Related Compounds

tert-butyl (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 86332351
tert-butyl (1S,6S)-2,7-diazabicyclo[4.2.0]octane-7-carboxylate
CID 97110879
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxaline-1-carboxylate
CID 58110345
tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;hydrochloride
CID 134819080
tert-butyl 2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine-4-carboxylate
CID 118488087
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (1S,5S)-2,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 97290175
tert-butyl 8-methyl-2,3,4,4a,5,6,8,8a-octahydro-1H-1,7-naphthyridine-7-carboxylate
CID 83851349
(4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 58822358
tert-butyl 6-methyl-1,2,3,4,6,6a,7,8,9,9a-decahydrocyclopenta[b][1,5]diazocine-5-carboxylate
CID 82379476
1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate
CID 21032095
tert-butyl (2S)-2-[(3R)-piperidin-3-yl]pyrrolidine-1-carboxylate
CID 28818782

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-methyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine-5-carboxylate?
The IUPAC name of tert-butyl 8-methyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine-5-carboxylate (CID 82667287) is tert-butyl 8-methyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine-5-carboxylate.
What is the SMILES notation for tert-butyl 8-methyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine-5-carboxylate?
The canonical SMILES for tert-butyl 8-methyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine-5-carboxylate is CC1CCN(C(=O)OC(C)(C)C)C2CCCNC2C1.
What is the InChIKey of tert-butyl 8-methyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine-5-carboxylate?
The InChIKey is ZQLZJABLLACZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-11-7-9-17(14(18)19-15(2,3)4)13-6-5-8-16-12(13)10-11/h11-13,16H,5-10H2,1-4H3.
What are the key properties of tert-butyl 8-methyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine-5-carboxylate?
tert-butyl 8-methyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine-5-carboxylate has a molecular weight of 268.40 g/mol, XLogP of 2.77, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-methyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine-5-carboxylate is sourced from PubChem (CID 82667287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).