tert-butyl (2R)-2-methyl-6-methylidene-1,4-oxazepane-4-carboxylate

C12H21NO3 — CID 68521221

IUPACtert-butyl (2R)-2-methyl-6-methylidene-1,4-oxazepane-4-carboxylate
SMILESC=C1CO[C@H](C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO3/c1-9-6-13(7-10(2)15-8-9)11(14)16-12(3,4)5/h10H,1,6-8H2,2-5H3/t10-/m1/s1
InChIKeyVOKJPOOPJPTOAC-SNVBAGLBSA-N
MW227.30 g/mol
LogP2.20
Rot. Bonds

About tert-butyl (2R)-2-methyl-6-methylidene-1,4-oxazepane-4-carboxylate

tert-butyl (2R)-2-methyl-6-methylidene-1,4-oxazepane-4-carboxylate (PubChem CID 68521221) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl (2R)-2-methyl-6-methylidene-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-methyl-6-methylidene-1,4-oxazepane-4-carboxylate
PubChem CID68521221
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl (2R)-2-methyl-6-methylidene-1,4-oxazepane-4-carboxylate
SMILESC=C1CO[C@H](C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO3/c1-9-6-13(7-10(2)15-8-9)11(14)16-12(3,4)5/h10H,1,6-8H2,2-5H3/t10-/m1/s1
InChIKeyVOKJPOOPJPTOAC-SNVBAGLBSA-N
XLogP2.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-methyl-6-methylidene-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (2R)-2-methyl-6-methylidene-1,4-oxazepane-4-carboxylate (CID 68521221) is tert-butyl (2R)-2-methyl-6-methylidene-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-methyl-6-methylidene-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-methyl-6-methylidene-1,4-oxazepane-4-carboxylate is C=C1CO[C@H](C)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R)-2-methyl-6-methylidene-1,4-oxazepane-4-carboxylate?
The InChIKey is VOKJPOOPJPTOAC-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9-6-13(7-10(2)15-8-9)11(14)16-12(3,4)5/h10H,1,6-8H2,2-5H3/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-2-methyl-6-methylidene-1,4-oxazepane-4-carboxylate?
tert-butyl (2R)-2-methyl-6-methylidene-1,4-oxazepane-4-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-methyl-6-methylidene-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 68521221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).