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

C15H27NO2 — CID 178143547

IUPACtert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H27NO2/c1-15(2,3)18-14(17)16-11-7-6-9-12-8-4-5-10-13(12)16/h12-13H,4-11H2,1-3H3/t12-,13-/m1/s1
InChIKeyRZZHJPQAXGAMHZ-CHWSQXEVSA-N
MW253.39 g/mol
LogP3.97
Rot. Bonds

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

tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate (PubChem CID 178143547) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
PubChem CID178143547
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Nametert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C15H27NO2/c1-15(2,3)18-14(17)16-11-7-6-9-12-8-4-5-10-13(12)16/h12-13H,4-11H2,1-3H3/t12-,13-/m1/s1
InChIKeyRZZHJPQAXGAMHZ-CHWSQXEVSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

tert-butyl 2-cyclohexylpiperidine-1-carboxylate
CID 164666573
tert-butyl 2-piperidin-4-ylazepane-1-carboxylate
CID 64612498
tert-butyl 7-oxo-3,4,5,5a,6,8,9,9a-octahydro-2H-benzo[b]azepine-1-carboxylate
CID 83488863
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl 2-(oxiran-2-yl)piperidine-1-carboxylate
CID 102537761
tert-butyl 2-(4-aminocyclohexyl)pyrrolidine-1-carboxylate
CID 91798850
tert-butyl (5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepine-1-carboxylate
CID 95387190
tert-butyl (2S)-2-[(3R)-piperidin-3-yl]pyrrolidine-1-carboxylate
CID 28818782
tert-butyl 2-(3-oxocyclopentyl)pyrrolidine-1-carboxylate
CID 139022722
tert-butyl 2-(2,6-dioxocyclohexyl)piperidine-1-carboxylate
CID 103845860
tert-butyl 2-hydroxypiperidine-1-carboxylate
CID 10655694
tert-butyl 2-methylpiperidine-1-carboxylate;ethane
CID 153328823

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate?
The IUPAC name of tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate (CID 178143547) is tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate.
What is the SMILES notation for tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate?
The canonical SMILES for tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]2CCCC[C@H]21.
What is the InChIKey of tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate?
The InChIKey is RZZHJPQAXGAMHZ-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H27NO2/c1-15(2,3)18-14(17)16-11-7-6-9-12-8-4-5-10-13(12)16/h12-13H,4-11H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate?
tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate has a molecular weight of 253.39 g/mol, XLogP of 3.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate is sourced from PubChem (CID 178143547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).