tert-butyl 2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzoxazine-4-carboxylate

C17H25NO3 — CID 141183657

IUPACtert-butyl 2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzoxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC2=C3C=CCCC3CCC21
InChIInChI=1S/C17H25NO3/c1-17(2,3)21-16(19)18-10-11-20-15-13-7-5-4-6-12(13)8-9-14(15)18/h5,7,12,14H,4,6,8-11H2,1-3H3
InChIKeyGJRFKILQGKEGDS-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.64
Rot. Bonds

About tert-butyl 2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzoxazine-4-carboxylate

tert-butyl 2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzoxazine-4-carboxylate (PubChem CID 141183657) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl 2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzoxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzoxazine-4-carboxylate
PubChem CID141183657
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl 2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzoxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC2=C3C=CCCC3CCC21
InChIInChI=1S/C17H25NO3/c1-17(2,3)21-16(19)18-10-11-20-15-13-7-5-4-6-12(13)8-9-14(15)18/h5,7,12,14H,4,6,8-11H2,1-3H3
InChIKeyGJRFKILQGKEGDS-UHFFFAOYSA-N
XLogP3.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzoxazine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzoxazine-4-carboxylate?
The IUPAC name of tert-butyl 2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzoxazine-4-carboxylate (CID 141183657) is tert-butyl 2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzoxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzoxazine-4-carboxylate?
The canonical SMILES for tert-butyl 2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzoxazine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC2=C3C=CCCC3CCC21.
What is the InChIKey of tert-butyl 2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzoxazine-4-carboxylate?
The InChIKey is GJRFKILQGKEGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(2,3)21-16(19)18-10-11-20-15-13-7-5-4-6-12(13)8-9-14(15)18/h5,7,12,14H,4,6,8-11H2,1-3H3.
What are the key properties of tert-butyl 2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzoxazine-4-carboxylate?
tert-butyl 2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzoxazine-4-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3,4a,5,6,6a,7,8-octahydrobenzo[h][1,4]benzoxazine-4-carboxylate is sourced from PubChem (CID 141183657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).