tert-butyl (3S)-3-methyl-2-oxooxepine-3-carboxylate

C12H16O4 — CID 122209852

IUPACtert-butyl (3S)-3-methyl-2-oxooxepine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(C)C=CC=COC1=O
InChIInChI=1S/C12H16O4/c1-11(2,3)16-10(14)12(4)7-5-6-8-15-9(12)13/h5-8H,1-4H3/t12-/m0/s1
InChIKeyQGDYTLDSRWBRBX-LBPRGKRZSA-N
MW224.26 g/mol
LogP1.96
Rot. Bonds1

About tert-butyl (3S)-3-methyl-2-oxooxepine-3-carboxylate

tert-butyl (3S)-3-methyl-2-oxooxepine-3-carboxylate (PubChem CID 122209852) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-2-oxooxepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-2-oxooxepine-3-carboxylate
PubChem CID122209852
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nametert-butyl (3S)-3-methyl-2-oxooxepine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(C)C=CC=COC1=O
InChIInChI=1S/C12H16O4/c1-11(2,3)16-10(14)12(4)7-5-6-8-15-9(12)13/h5-8H,1-4H3/t12-/m0/s1
InChIKeyQGDYTLDSRWBRBX-LBPRGKRZSA-N
XLogP1.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-2-oxooxepine-3-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methyl-2-oxooxepine-3-carboxylate (CID 122209852) is tert-butyl (3S)-3-methyl-2-oxooxepine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-2-oxooxepine-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methyl-2-oxooxepine-3-carboxylate is CC(C)(C)OC(=O)[C@@]1(C)C=CC=COC1=O.
What is the InChIKey of tert-butyl (3S)-3-methyl-2-oxooxepine-3-carboxylate?
The InChIKey is QGDYTLDSRWBRBX-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16O4/c1-11(2,3)16-10(14)12(4)7-5-6-8-15-9(12)13/h5-8H,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-2-oxooxepine-3-carboxylate?
tert-butyl (3S)-3-methyl-2-oxooxepine-3-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-2-oxooxepine-3-carboxylate is sourced from PubChem (CID 122209852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).