2-[methyl(methylsulfonyl)carbamoyl]-1,4-oxazepane-4-carboxylic acid

C9H16N2O6S — CID 123615453

IUPAC2-[methyl(methylsulfonyl)carbamoyl]-1,4-oxazepane-4-carboxylic acid
SMILESCN(C(=O)C1CN(C(=O)O)CCCO1)S(C)(=O)=O
InChIInChI=1S/C9H16N2O6S/c1-10(18(2,15)16)8(12)7-6-11(9(13)14)4-3-5-17-7/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyZPZGYULGXKZRIV-UHFFFAOYSA-N
MW280.30 g/mol
LogP-0.83
Rot. Bonds2

About 2-[methyl(methylsulfonyl)carbamoyl]-1,4-oxazepane-4-carboxylic acid

2-[methyl(methylsulfonyl)carbamoyl]-1,4-oxazepane-4-carboxylic acid (PubChem CID 123615453) has the molecular formula C9H16N2O6S and a molecular weight of 280.30 g/mol. Its IUPAC name is 2-[methyl(methylsulfonyl)carbamoyl]-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name2-[methyl(methylsulfonyl)carbamoyl]-1,4-oxazepane-4-carboxylic acid
PubChem CID123615453
Molecular FormulaC9H16N2O6S
Molecular Weight280.30 g/mol
Exact Mass280.07
IUPAC Name2-[methyl(methylsulfonyl)carbamoyl]-1,4-oxazepane-4-carboxylic acid
SMILESCN(C(=O)C1CN(C(=O)O)CCCO1)S(C)(=O)=O
InChIInChI=1S/C9H16N2O6S/c1-10(18(2,15)16)8(12)7-6-11(9(13)14)4-3-5-17-7/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyZPZGYULGXKZRIV-UHFFFAOYSA-N
XLogP-0.83
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 88991582
CID 88991582
CID 123496241
CID 123496241

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(methylsulfonyl)carbamoyl]-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of 2-[methyl(methylsulfonyl)carbamoyl]-1,4-oxazepane-4-carboxylic acid (CID 123615453) is 2-[methyl(methylsulfonyl)carbamoyl]-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for 2-[methyl(methylsulfonyl)carbamoyl]-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for 2-[methyl(methylsulfonyl)carbamoyl]-1,4-oxazepane-4-carboxylic acid is CN(C(=O)C1CN(C(=O)O)CCCO1)S(C)(=O)=O.
What is the InChIKey of 2-[methyl(methylsulfonyl)carbamoyl]-1,4-oxazepane-4-carboxylic acid?
The InChIKey is ZPZGYULGXKZRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O6S/c1-10(18(2,15)16)8(12)7-6-11(9(13)14)4-3-5-17-7/h7H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 2-[methyl(methylsulfonyl)carbamoyl]-1,4-oxazepane-4-carboxylic acid?
2-[methyl(methylsulfonyl)carbamoyl]-1,4-oxazepane-4-carboxylic acid has a molecular weight of 280.30 g/mol, XLogP of -0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(methylsulfonyl)carbamoyl]-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 123615453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).