[methyl(methylsulfonyl)carbamoyl] 1,4-oxazepane-4-carboxylate

C9H16N2O6S — CID 154462961

IUPAC[methyl(methylsulfonyl)carbamoyl] 1,4-oxazepane-4-carboxylate
SMILESCN(C(=O)OC(=O)N1CCCOCC1)S(C)(=O)=O
InChIInChI=1S/C9H16N2O6S/c1-10(18(2,14)15)8(12)17-9(13)11-4-3-6-16-7-5-11/h3-7H2,1-2H3
InChIKeyBMFDTKVKKRVPRR-UHFFFAOYSA-N
MW280.30 g/mol
LogP-0.14
Rot. Bonds1

About [methyl(methylsulfonyl)carbamoyl] 1,4-oxazepane-4-carboxylate

[methyl(methylsulfonyl)carbamoyl] 1,4-oxazepane-4-carboxylate (PubChem CID 154462961) has the molecular formula C9H16N2O6S and a molecular weight of 280.30 g/mol. Its IUPAC name is [methyl(methylsulfonyl)carbamoyl] 1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Name[methyl(methylsulfonyl)carbamoyl] 1,4-oxazepane-4-carboxylate
PubChem CID154462961
Molecular FormulaC9H16N2O6S
Molecular Weight280.30 g/mol
Exact Mass280.07
IUPAC Name[methyl(methylsulfonyl)carbamoyl] 1,4-oxazepane-4-carboxylate
SMILESCN(C(=O)OC(=O)N1CCCOCC1)S(C)(=O)=O
InChIInChI=1S/C9H16N2O6S/c1-10(18(2,14)15)8(12)17-9(13)11-4-3-6-16-7-5-11/h3-7H2,1-2H3
InChIKeyBMFDTKVKKRVPRR-UHFFFAOYSA-N
XLogP-0.14
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [methyl(methylsulfonyl)carbamoyl] 1,4-oxazepane-4-carboxylate?
The IUPAC name of [methyl(methylsulfonyl)carbamoyl] 1,4-oxazepane-4-carboxylate (CID 154462961) is [methyl(methylsulfonyl)carbamoyl] 1,4-oxazepane-4-carboxylate.
What is the SMILES notation for [methyl(methylsulfonyl)carbamoyl] 1,4-oxazepane-4-carboxylate?
The canonical SMILES for [methyl(methylsulfonyl)carbamoyl] 1,4-oxazepane-4-carboxylate is CN(C(=O)OC(=O)N1CCCOCC1)S(C)(=O)=O.
What is the InChIKey of [methyl(methylsulfonyl)carbamoyl] 1,4-oxazepane-4-carboxylate?
The InChIKey is BMFDTKVKKRVPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O6S/c1-10(18(2,14)15)8(12)17-9(13)11-4-3-6-16-7-5-11/h3-7H2,1-2H3.
What are the key properties of [methyl(methylsulfonyl)carbamoyl] 1,4-oxazepane-4-carboxylate?
[methyl(methylsulfonyl)carbamoyl] 1,4-oxazepane-4-carboxylate has a molecular weight of 280.30 g/mol, XLogP of -0.14, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(methylsulfonyl)carbamoyl] 1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 154462961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).