tert-butyl 6-methyl-3,7-dihydro-2H-1,4-oxazepine-4-carboxylate;tert-butyl 6-oxo-1,4-oxazepane-4-carboxylate

C21H36N2O7 — CID 162217455

IUPACtert-butyl 6-methyl-3,7-dihydro-2H-1,4-oxazepine-4-carboxylate;tert-butyl 6-oxo-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC(=O)C1.CC1=CN(C(=O)OC(C)(C)C)CCOC1
InChIInChI=1S/C11H19NO3.C10H17NO4/c1-9-7-12(5-6-14-8-9)10(13)15-11(2,3)4;1-10(2,3)15-9(13)11-4-5-14-7-8(12)6-11/h7H,5-6,8H2,1-4H3;4-7H2,1-3H3
InChIKeyZTQXQZUSYLRQKU-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.98
Rot. Bonds

About tert-butyl 6-methyl-3,7-dihydro-2H-1,4-oxazepine-4-carboxylate;tert-butyl 6-oxo-1,4-oxazepane-4-carboxylate

tert-butyl 6-methyl-3,7-dihydro-2H-1,4-oxazepine-4-carboxylate;tert-butyl 6-oxo-1,4-oxazepane-4-carboxylate (PubChem CID 162217455) has the molecular formula C21H36N2O7 and a molecular weight of 428.53 g/mol. Its IUPAC name is tert-butyl 6-methyl-3,7-dihydro-2H-1,4-oxazepine-4-carboxylate;tert-butyl 6-oxo-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-methyl-3,7-dihydro-2H-1,4-oxazepine-4-carboxylate;tert-butyl 6-oxo-1,4-oxazepane-4-carboxylate
PubChem CID162217455
Molecular FormulaC21H36N2O7
Molecular Weight428.53 g/mol
Exact Mass428.25
IUPAC Nametert-butyl 6-methyl-3,7-dihydro-2H-1,4-oxazepine-4-carboxylate;tert-butyl 6-oxo-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC(=O)C1.CC1=CN(C(=O)OC(C)(C)C)CCOC1
InChIInChI=1S/C11H19NO3.C10H17NO4/c1-9-7-12(5-6-14-8-9)10(13)15-11(2,3)4;1-10(2,3)15-9(13)11-4-5-14-7-8(12)6-11/h7H,5-6,8H2,1-4H3;4-7H2,1-3H3
InChIKeyZTQXQZUSYLRQKU-UHFFFAOYSA-N
XLogP2.98
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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tert-butyl (6Z)-6-(1-fluoro-2-hydroxyethylidene)-1,4-oxazepane-4-carboxylate
CID 68522276
tert-butyl 6-(cyanomethylidene)-1,4-oxazepane-4-carboxylate
CID 171640499
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CID 170354095
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
1-O-tert-butyl 4-O-methyl 5-methyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 139034369
tert-butyl 6-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578670
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tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate
CID 86276531
tert-butyl (3S)-3-methyl-5-oxopiperidine-1-carboxylate
CID 119081421

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyl-3,7-dihydro-2H-1,4-oxazepine-4-carboxylate;tert-butyl 6-oxo-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl 6-methyl-3,7-dihydro-2H-1,4-oxazepine-4-carboxylate;tert-butyl 6-oxo-1,4-oxazepane-4-carboxylate (CID 162217455) is tert-butyl 6-methyl-3,7-dihydro-2H-1,4-oxazepine-4-carboxylate;tert-butyl 6-oxo-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 6-methyl-3,7-dihydro-2H-1,4-oxazepine-4-carboxylate;tert-butyl 6-oxo-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl 6-methyl-3,7-dihydro-2H-1,4-oxazepine-4-carboxylate;tert-butyl 6-oxo-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCOCC(=O)C1.CC1=CN(C(=O)OC(C)(C)C)CCOC1.
What is the InChIKey of tert-butyl 6-methyl-3,7-dihydro-2H-1,4-oxazepine-4-carboxylate;tert-butyl 6-oxo-1,4-oxazepane-4-carboxylate?
The InChIKey is ZTQXQZUSYLRQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3.C10H17NO4/c1-9-7-12(5-6-14-8-9)10(13)15-11(2,3)4;1-10(2,3)15-9(13)11-4-5-14-7-8(12)6-11/h7H,5-6,8H2,1-4H3;4-7H2,1-3H3.
What are the key properties of tert-butyl 6-methyl-3,7-dihydro-2H-1,4-oxazepine-4-carboxylate;tert-butyl 6-oxo-1,4-oxazepane-4-carboxylate?
tert-butyl 6-methyl-3,7-dihydro-2H-1,4-oxazepine-4-carboxylate;tert-butyl 6-oxo-1,4-oxazepane-4-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methyl-3,7-dihydro-2H-1,4-oxazepine-4-carboxylate;tert-butyl 6-oxo-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 162217455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).