tert-butyl 3-methyl-6-oxo-1,4-oxazepane-4-carboxylate

C11H19NO4 — CID 118230392

IUPACtert-butyl 3-methyl-6-oxo-1,4-oxazepane-4-carboxylate
SMILESCC1COCC(=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-8-6-15-7-9(13)5-12(8)10(14)16-11(2,3)4/h8H,5-7H2,1-4H3
InChIKeyYVFFHRUBNWJKEQ-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.21
Rot. Bonds

About tert-butyl 3-methyl-6-oxo-1,4-oxazepane-4-carboxylate

tert-butyl 3-methyl-6-oxo-1,4-oxazepane-4-carboxylate (PubChem CID 118230392) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is tert-butyl 3-methyl-6-oxo-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-6-oxo-1,4-oxazepane-4-carboxylate
PubChem CID118230392
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nametert-butyl 3-methyl-6-oxo-1,4-oxazepane-4-carboxylate
SMILESCC1COCC(=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-8-6-15-7-9(13)5-12(8)10(14)16-11(2,3)4/h8H,5-7H2,1-4H3
InChIKeyYVFFHRUBNWJKEQ-UHFFFAOYSA-N
XLogP1.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 130250817
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CID 122547457
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CID 152995833
tert-butyl (3S,8aS)-3-methyl-7-oxo-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
CID 165341156
tert-butyl (2S,5S)-2-(bromomethyl)-5-methylmorpholine-4-carboxylate
CID 146665221
tert-butyl 2-(3,3-dimethylbutyl)-4-oxopyrrolidine-1-carboxylate
CID 172607958
tert-butyl (2S)-2-(2-methylpropyl)-4-oxopyrrolidine-1-carboxylate
CID 24813169
tert-butyl 3,3-diethynyl-6-oxo-1,4-oxazepane-4-carboxylate
CID 149092417
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CID 155290931

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-6-oxo-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl 3-methyl-6-oxo-1,4-oxazepane-4-carboxylate (CID 118230392) is tert-butyl 3-methyl-6-oxo-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-6-oxo-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-6-oxo-1,4-oxazepane-4-carboxylate is CC1COCC(=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-methyl-6-oxo-1,4-oxazepane-4-carboxylate?
The InChIKey is YVFFHRUBNWJKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-8-6-15-7-9(13)5-12(8)10(14)16-11(2,3)4/h8H,5-7H2,1-4H3.
What are the key properties of tert-butyl 3-methyl-6-oxo-1,4-oxazepane-4-carboxylate?
tert-butyl 3-methyl-6-oxo-1,4-oxazepane-4-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-6-oxo-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 118230392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).