dimethyl (3S,7R)-oxazepane-3,7-dicarboxylate

C9H15NO5 — CID 10923058

IUPACdimethyl (3S,7R)-oxazepane-3,7-dicarboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H](C(=O)OC)ON1
InChIInChI=1S/C9H15NO5/c1-13-8(11)6-4-3-5-7(15-10-6)9(12)14-2/h6-7,10H,3-5H2,1-2H3/t6-,7+/m0/s1
InChIKeyHCHUTXARMDFUBT-NKWVEPMBSA-N
MW217.22 g/mol
LogP-0.23
Rot. Bonds2

About dimethyl (3S,7R)-oxazepane-3,7-dicarboxylate

dimethyl (3S,7R)-oxazepane-3,7-dicarboxylate (PubChem CID 10923058) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is dimethyl (3S,7R)-oxazepane-3,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,7R)-oxazepane-3,7-dicarboxylate
PubChem CID10923058
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Namedimethyl (3S,7R)-oxazepane-3,7-dicarboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H](C(=O)OC)ON1
InChIInChI=1S/C9H15NO5/c1-13-8(11)6-4-3-5-7(15-10-6)9(12)14-2/h6-7,10H,3-5H2,1-2H3/t6-,7+/m0/s1
InChIKeyHCHUTXARMDFUBT-NKWVEPMBSA-N
XLogP-0.23
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,7R)-oxazepane-3,7-dicarboxylate?
The IUPAC name of dimethyl (3S,7R)-oxazepane-3,7-dicarboxylate (CID 10923058) is dimethyl (3S,7R)-oxazepane-3,7-dicarboxylate.
What is the SMILES notation for dimethyl (3S,7R)-oxazepane-3,7-dicarboxylate?
The canonical SMILES for dimethyl (3S,7R)-oxazepane-3,7-dicarboxylate is COC(=O)[C@@H]1CCC[C@H](C(=O)OC)ON1.
What is the InChIKey of dimethyl (3S,7R)-oxazepane-3,7-dicarboxylate?
The InChIKey is HCHUTXARMDFUBT-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H15NO5/c1-13-8(11)6-4-3-5-7(15-10-6)9(12)14-2/h6-7,10H,3-5H2,1-2H3/t6-,7+/m0/s1.
What are the key properties of dimethyl (3S,7R)-oxazepane-3,7-dicarboxylate?
dimethyl (3S,7R)-oxazepane-3,7-dicarboxylate has a molecular weight of 217.22 g/mol, XLogP of -0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,7R)-oxazepane-3,7-dicarboxylate is sourced from PubChem (CID 10923058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).