4-O-tert-butyl 8-O-ethyl (5R)-5-methyl-3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4,8-dicarboxylate

C18H27NO5 — CID 122440054

IUPAC4-O-tert-butyl 8-O-ethyl (5R)-5-methyl-3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4,8-dicarboxylate
SMILESCCOC(=O)C1C=C2OCCN(C(=O)OC(C)(C)C)[C@H](C)C2=CC1
InChIInChI=1S/C18H27NO5/c1-6-22-16(20)13-7-8-14-12(2)19(9-10-23-15(14)11-13)17(21)24-18(3,4)5/h8,11-13H,6-7,9-10H2,1-5H3/t12-,13?/m1/s1
InChIKeyRAUVPBLHCJQPIC-PZORYLMUSA-N
MW337.42 g/mol
LogP3.04
Rot. Bonds2

About 4-O-tert-butyl 8-O-ethyl (5R)-5-methyl-3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4,8-dicarboxylate

4-O-tert-butyl 8-O-ethyl (5R)-5-methyl-3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4,8-dicarboxylate (PubChem CID 122440054) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-O-tert-butyl 8-O-ethyl (5R)-5-methyl-3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4,8-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 8-O-ethyl (5R)-5-methyl-3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4,8-dicarboxylate
PubChem CID122440054
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name4-O-tert-butyl 8-O-ethyl (5R)-5-methyl-3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4,8-dicarboxylate
SMILESCCOC(=O)C1C=C2OCCN(C(=O)OC(C)(C)C)[C@H](C)C2=CC1
InChIInChI=1S/C18H27NO5/c1-6-22-16(20)13-7-8-14-12(2)19(9-10-23-15(14)11-13)17(21)24-18(3,4)5/h8,11-13H,6-7,9-10H2,1-5H3/t12-,13?/m1/s1
InChIKeyRAUVPBLHCJQPIC-PZORYLMUSA-N
XLogP3.04
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-O-tert-butyl 8-O-ethyl (5R)-5-methyl-3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4,8-dicarboxylate 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 4-O-tert-butyl 8-O-ethyl (5R)-5-methyl-3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4,8-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 8-O-ethyl (5R)-5-methyl-3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4,8-dicarboxylate (CID 122440054) is 4-O-tert-butyl 8-O-ethyl (5R)-5-methyl-3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4,8-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 8-O-ethyl (5R)-5-methyl-3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4,8-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 8-O-ethyl (5R)-5-methyl-3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4,8-dicarboxylate is CCOC(=O)C1C=C2OCCN(C(=O)OC(C)(C)C)[C@H](C)C2=CC1.
What is the InChIKey of 4-O-tert-butyl 8-O-ethyl (5R)-5-methyl-3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4,8-dicarboxylate?
The InChIKey is RAUVPBLHCJQPIC-PZORYLMUSA-N. The full InChI is InChI=1S/C18H27NO5/c1-6-22-16(20)13-7-8-14-12(2)19(9-10-23-15(14)11-13)17(21)24-18(3,4)5/h8,11-13H,6-7,9-10H2,1-5H3/t12-,13?/m1/s1.
What are the key properties of 4-O-tert-butyl 8-O-ethyl (5R)-5-methyl-3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4,8-dicarboxylate?
4-O-tert-butyl 8-O-ethyl (5R)-5-methyl-3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4,8-dicarboxylate has a molecular weight of 337.42 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 8-O-ethyl (5R)-5-methyl-3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4,8-dicarboxylate is sourced from PubChem (CID 122440054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).