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

C14H26N2O2 — CID 95387190

IUPACtert-butyl (5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]2CNCC[C@H]21
InChIInChI=1S/C14H26N2O2/c1-14(2,3)18-13(17)16-9-5-4-6-11-10-15-8-7-12(11)16/h11-12,15H,4-10H2,1-3H3/t11-,12+/m0/s1
InChIKeyOFOZKWYGKIHBAG-NWDGAFQWSA-N
MW254.37 g/mol
LogP2.39
Rot. Bonds

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

tert-butyl (5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine-1-carboxylate (PubChem CID 95387190) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is tert-butyl (5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine-1-carboxylate
PubChem CID95387190
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Nametert-butyl (5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]2CNCC[C@H]21
InChIInChI=1S/C14H26N2O2/c1-14(2,3)18-13(17)16-9-5-4-6-11-10-15-8-7-12(11)16/h11-12,15H,4-10H2,1-3H3/t11-,12+/m0/s1
InChIKeyOFOZKWYGKIHBAG-NWDGAFQWSA-N
XLogP2.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

tert-butyl (2S)-2-[(3R)-piperidin-3-yl]pyrrolidine-1-carboxylate
CID 28818782
tert-butyl 2-piperidin-4-ylazepane-1-carboxylate
CID 64612498
tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
CID 178143547
tert-butyl 2-cyclohexylpiperidine-1-carboxylate
CID 164666573
(4aR,7aR)-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine;tert-butyl (4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate
CID 161427506
tert-butyl (6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate
CID 68748334
tert-butyl 2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1-carboxylate;methanol
CID 144976875
tert-butyl 2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine-4-carboxylate
CID 118488087
tert-butyl 7-oxo-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepine-1-carboxylate
CID 83488863
tert-butyl 3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate;oxalic acid
CID 156758123
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate
CID 58739337

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine-1-carboxylate?
The IUPAC name of tert-butyl (5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine-1-carboxylate (CID 95387190) is tert-butyl (5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine-1-carboxylate.
What is the SMILES notation for tert-butyl (5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine-1-carboxylate?
The canonical SMILES for tert-butyl (5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]2CNCC[C@H]21.
What is the InChIKey of tert-butyl (5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine-1-carboxylate?
The InChIKey is OFOZKWYGKIHBAG-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-14(2,3)18-13(17)16-9-5-4-6-11-10-15-8-7-12(11)16/h11-12,15H,4-10H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of tert-butyl (5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine-1-carboxylate?
tert-butyl (5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine-1-carboxylate has a molecular weight of 254.37 g/mol, XLogP of 2.39, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine-1-carboxylate is sourced from PubChem (CID 95387190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).