tert-butyl 9-cyano-5-(2-ethoxy-2-oxoethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

C19H24N2O5 — CID 59548626

IUPACtert-butyl 9-cyano-5-(2-ethoxy-2-oxoethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCCOC(=O)CC1c2cccc(C#N)c2OCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H24N2O5/c1-5-24-16(22)11-15-14-8-6-7-13(12-20)17(14)25-10-9-21(15)18(23)26-19(2,3)4/h6-8,15H,5,9-11H2,1-4H3
InChIKeyVPKJUFSRRFEAEA-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.18
Rot. Bonds3

About tert-butyl 9-cyano-5-(2-ethoxy-2-oxoethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate

tert-butyl 9-cyano-5-(2-ethoxy-2-oxoethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (PubChem CID 59548626) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is tert-butyl 9-cyano-5-(2-ethoxy-2-oxoethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-cyano-5-(2-ethoxy-2-oxoethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
PubChem CID59548626
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Nametert-butyl 9-cyano-5-(2-ethoxy-2-oxoethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
SMILESCCOC(=O)CC1c2cccc(C#N)c2OCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H24N2O5/c1-5-24-16(22)11-15-14-8-6-7-13(12-20)17(14)25-10-9-21(15)18(23)26-19(2,3)4/h6-8,15H,5,9-11H2,1-4H3
InChIKeyVPKJUFSRRFEAEA-UHFFFAOYSA-N
XLogP3.18
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 9-cyano-5-(2-ethoxy-2-oxoethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate with MolForge

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Related Compounds

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CID 86629012
tert-butyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
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tert-butyl 6-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
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tert-butyl 2-phenoxy-1,3-oxazolidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-cyano-5-(2-ethoxy-2-oxoethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The IUPAC name of tert-butyl 9-cyano-5-(2-ethoxy-2-oxoethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate (CID 59548626) is tert-butyl 9-cyano-5-(2-ethoxy-2-oxoethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 9-cyano-5-(2-ethoxy-2-oxoethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The canonical SMILES for tert-butyl 9-cyano-5-(2-ethoxy-2-oxoethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is CCOC(=O)CC1c2cccc(C#N)c2OCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 9-cyano-5-(2-ethoxy-2-oxoethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
The InChIKey is VPKJUFSRRFEAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-5-24-16(22)11-15-14-8-6-7-13(12-20)17(14)25-10-9-21(15)18(23)26-19(2,3)4/h6-8,15H,5,9-11H2,1-4H3.
What are the key properties of tert-butyl 9-cyano-5-(2-ethoxy-2-oxoethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate?
tert-butyl 9-cyano-5-(2-ethoxy-2-oxoethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-cyano-5-(2-ethoxy-2-oxoethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate is sourced from PubChem (CID 59548626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).