methyl (2S)-5-oxo-1,4-oxazepane-2-carboxylate

C7H11NO4 — CID 118253802

IUPACmethyl (2S)-5-oxo-1,4-oxazepane-2-carboxylate
SMILESCOC(=O)[C@@H]1CNC(=O)CCO1
InChIInChI=1S/C7H11NO4/c1-11-7(10)5-4-8-6(9)2-3-12-5/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
InChIKeySWQCPDIPYFBOKS-YFKPBYRVSA-N
MW173.17 g/mol
LogP-0.94
Rot. Bonds1

About methyl (2S)-5-oxo-1,4-oxazepane-2-carboxylate

methyl (2S)-5-oxo-1,4-oxazepane-2-carboxylate (PubChem CID 118253802) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is methyl (2S)-5-oxo-1,4-oxazepane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-5-oxo-1,4-oxazepane-2-carboxylate
PubChem CID118253802
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Namemethyl (2S)-5-oxo-1,4-oxazepane-2-carboxylate
SMILESCOC(=O)[C@@H]1CNC(=O)CCO1
InChIInChI=1S/C7H11NO4/c1-11-7(10)5-4-8-6(9)2-3-12-5/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
InChIKeySWQCPDIPYFBOKS-YFKPBYRVSA-N
XLogP-0.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-oxo-1,4-oxazepane-2-carboxylate?
The IUPAC name of methyl (2S)-5-oxo-1,4-oxazepane-2-carboxylate (CID 118253802) is methyl (2S)-5-oxo-1,4-oxazepane-2-carboxylate.
What is the SMILES notation for methyl (2S)-5-oxo-1,4-oxazepane-2-carboxylate?
The canonical SMILES for methyl (2S)-5-oxo-1,4-oxazepane-2-carboxylate is COC(=O)[C@@H]1CNC(=O)CCO1.
What is the InChIKey of methyl (2S)-5-oxo-1,4-oxazepane-2-carboxylate?
The InChIKey is SWQCPDIPYFBOKS-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11NO4/c1-11-7(10)5-4-8-6(9)2-3-12-5/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1.
What are the key properties of methyl (2S)-5-oxo-1,4-oxazepane-2-carboxylate?
methyl (2S)-5-oxo-1,4-oxazepane-2-carboxylate has a molecular weight of 173.17 g/mol, XLogP of -0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-oxo-1,4-oxazepane-2-carboxylate is sourced from PubChem (CID 118253802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).