tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate

C14H21NO3 — CID 145470365

IUPACtert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC2=CCCC=C2C1
InChIInChI=1S/C14H21NO3/c1-14(2,3)18-13(16)15-8-9-17-12-7-5-4-6-11(12)10-15/h6-7H,4-5,8-10H2,1-3H3
InChIKeyIALHYBHFLLMQTQ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.86
Rot. Bonds

About tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate

tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate (PubChem CID 145470365) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate
PubChem CID145470365
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC2=CCCC=C2C1
InChIInChI=1S/C14H21NO3/c1-14(2,3)18-13(16)15-8-9-17-12-7-5-4-6-11(12)10-15/h6-7H,4-5,8-10H2,1-3H3
InChIKeyIALHYBHFLLMQTQ-UHFFFAOYSA-N
XLogP2.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate?
The IUPAC name of tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate (CID 145470365) is tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate?
The canonical SMILES for tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC2=CCCC=C2C1.
What is the InChIKey of tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate?
The InChIKey is IALHYBHFLLMQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2,3)18-13(16)15-8-9-17-12-7-5-4-6-11(12)10-15/h6-7H,4-5,8-10H2,1-3H3.
What are the key properties of tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate?
tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5,7,8-tetrahydro-2H-1,4-benzoxazepine-4-carboxylate is sourced from PubChem (CID 145470365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).