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

C14H26N2O2 — CID 97183918

IUPACtert-butyl (5aS,9aR)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C14H26N2O2/c1-14(2,3)18-13(17)16-9-8-15-12-7-5-4-6-11(12)10-16/h11-12,15H,4-10H2,1-3H3/t11-,12+/m0/s1
InChIKeyHRQAUZRRQQJTJN-NWDGAFQWSA-N
MW254.37 g/mol
LogP2.39
Rot. Bonds

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

tert-butyl (5aS,9aR)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepine-4-carboxylate (PubChem CID 97183918) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is tert-butyl (5aS,9aR)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (5aS,9aR)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepine-4-carboxylate
PubChem CID97183918
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Nametert-butyl (5aS,9aR)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C14H26N2O2/c1-14(2,3)18-13(17)16-9-8-15-12-7-5-4-6-11(12)10-16/h11-12,15H,4-10H2,1-3H3/t11-,12+/m0/s1
InChIKeyHRQAUZRRQQJTJN-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)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepine-4-carboxylate with MolForge

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Related Compounds

tert-butyl (4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carboxylate
CID 71305999
tert-butyl 2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate
CID 130003318
tert-butyl (5aR,8aS)-2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate
CID 82387774
tert-butyl 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 68729079
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl (3S)-3-[(3R)-piperidin-3-yl]pyrrolidine-1-carboxylate
CID 97298298
tert-butyl 3-methylpiperazine-1-carboxylate;hydrochloride
CID 24820292
tert-butyl (1S,6R)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1R,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 86222703
tert-butyl (4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;methane
CID 167551489
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxaline-1-carboxylate
CID 58110345
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5aS,9aR)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepine-4-carboxylate?
The IUPAC name of tert-butyl (5aS,9aR)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepine-4-carboxylate (CID 97183918) is tert-butyl (5aS,9aR)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepine-4-carboxylate.
What is the SMILES notation for tert-butyl (5aS,9aR)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepine-4-carboxylate?
The canonical SMILES for tert-butyl (5aS,9aR)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepine-4-carboxylate is CC(C)(C)OC(=O)N1CCN[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of tert-butyl (5aS,9aR)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepine-4-carboxylate?
The InChIKey is HRQAUZRRQQJTJN-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-14(2,3)18-13(17)16-9-8-15-12-7-5-4-6-11(12)10-16/h11-12,15H,4-10H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of tert-butyl (5aS,9aR)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepine-4-carboxylate?
tert-butyl (5aS,9aR)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepine-4-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)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepine-4-carboxylate is sourced from PubChem (CID 97183918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).