tert-butyl (5aS,9aR)-2-amino-3,5,5a,6,7,8,9,9a-octahydro-1,4-benzodiazepine-4-carboxylate

C14H25N3O2 — CID 67651612

IUPACtert-butyl (5aS,9aR)-2-amino-3,5,5a,6,7,8,9,9a-octahydro-1,4-benzodiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N)=N[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C14H25N3O2/c1-14(2,3)19-13(18)17-8-10-6-4-5-7-11(10)16-12(15)9-17/h10-11H,4-9H2,1-3H3,(H2,15,16)/t10-,11+/m0/s1
InChIKeyBZXLFVLZIPLJGM-WDEREUQCSA-N
MW267.37 g/mol
LogP2.15
Rot. Bonds

About tert-butyl (5aS,9aR)-2-amino-3,5,5a,6,7,8,9,9a-octahydro-1,4-benzodiazepine-4-carboxylate

tert-butyl (5aS,9aR)-2-amino-3,5,5a,6,7,8,9,9a-octahydro-1,4-benzodiazepine-4-carboxylate (PubChem CID 67651612) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is tert-butyl (5aS,9aR)-2-amino-3,5,5a,6,7,8,9,9a-octahydro-1,4-benzodiazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (5aS,9aR)-2-amino-3,5,5a,6,7,8,9,9a-octahydro-1,4-benzodiazepine-4-carboxylate
PubChem CID67651612
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Nametert-butyl (5aS,9aR)-2-amino-3,5,5a,6,7,8,9,9a-octahydro-1,4-benzodiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N)=N[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C14H25N3O2/c1-14(2,3)19-13(18)17-8-10-6-4-5-7-11(10)16-12(15)9-17/h10-11H,4-9H2,1-3H3,(H2,15,16)/t10-,11+/m0/s1
InChIKeyBZXLFVLZIPLJGM-WDEREUQCSA-N
XLogP2.15
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5aS,9aR)-2-amino-3,5,5a,6,7,8,9,9a-octahydro-1,4-benzodiazepine-4-carboxylate?
The IUPAC name of tert-butyl (5aS,9aR)-2-amino-3,5,5a,6,7,8,9,9a-octahydro-1,4-benzodiazepine-4-carboxylate (CID 67651612) is tert-butyl (5aS,9aR)-2-amino-3,5,5a,6,7,8,9,9a-octahydro-1,4-benzodiazepine-4-carboxylate.
What is the SMILES notation for tert-butyl (5aS,9aR)-2-amino-3,5,5a,6,7,8,9,9a-octahydro-1,4-benzodiazepine-4-carboxylate?
The canonical SMILES for tert-butyl (5aS,9aR)-2-amino-3,5,5a,6,7,8,9,9a-octahydro-1,4-benzodiazepine-4-carboxylate is CC(C)(C)OC(=O)N1CC(N)=N[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of tert-butyl (5aS,9aR)-2-amino-3,5,5a,6,7,8,9,9a-octahydro-1,4-benzodiazepine-4-carboxylate?
The InChIKey is BZXLFVLZIPLJGM-WDEREUQCSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-14(2,3)19-13(18)17-8-10-6-4-5-7-11(10)16-12(15)9-17/h10-11H,4-9H2,1-3H3,(H2,15,16)/t10-,11+/m0/s1.
What are the key properties of tert-butyl (5aS,9aR)-2-amino-3,5,5a,6,7,8,9,9a-octahydro-1,4-benzodiazepine-4-carboxylate?
tert-butyl (5aS,9aR)-2-amino-3,5,5a,6,7,8,9,9a-octahydro-1,4-benzodiazepine-4-carboxylate has a molecular weight of 267.37 g/mol, XLogP of 2.15, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5aS,9aR)-2-amino-3,5,5a,6,7,8,9,9a-octahydro-1,4-benzodiazepine-4-carboxylate is sourced from PubChem (CID 67651612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).