methyl 7-amino-2,5-dioxaspiro[3.4]octane-8-carboxylate

C8H13NO4 — CID 165444175

IUPACmethyl 7-amino-2,5-dioxaspiro[3.4]octane-8-carboxylate
SMILESCOC(=O)C1C(N)COC12COC2
InChIInChI=1S/C8H13NO4/c1-11-7(10)6-5(9)2-13-8(6)3-12-4-8/h5-6H,2-4,9H2,1H3
InChIKeyKAXSZSONZLHRJQ-UHFFFAOYSA-N
MW187.19 g/mol
LogP-1.10
Rot. Bonds1

About methyl 7-amino-2,5-dioxaspiro[3.4]octane-8-carboxylate

methyl 7-amino-2,5-dioxaspiro[3.4]octane-8-carboxylate (PubChem CID 165444175) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is methyl 7-amino-2,5-dioxaspiro[3.4]octane-8-carboxylate.

Molecular Properties

Compound Namemethyl 7-amino-2,5-dioxaspiro[3.4]octane-8-carboxylate
PubChem CID165444175
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Namemethyl 7-amino-2,5-dioxaspiro[3.4]octane-8-carboxylate
SMILESCOC(=O)C1C(N)COC12COC2
InChIInChI=1S/C8H13NO4/c1-11-7(10)6-5(9)2-13-8(6)3-12-4-8/h5-6H,2-4,9H2,1H3
InChIKeyKAXSZSONZLHRJQ-UHFFFAOYSA-N
XLogP-1.10
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-amino-2,5-dioxaspiro[3.4]octane-8-carboxylate?
The IUPAC name of methyl 7-amino-2,5-dioxaspiro[3.4]octane-8-carboxylate (CID 165444175) is methyl 7-amino-2,5-dioxaspiro[3.4]octane-8-carboxylate.
What is the SMILES notation for methyl 7-amino-2,5-dioxaspiro[3.4]octane-8-carboxylate?
The canonical SMILES for methyl 7-amino-2,5-dioxaspiro[3.4]octane-8-carboxylate is COC(=O)C1C(N)COC12COC2.
What is the InChIKey of methyl 7-amino-2,5-dioxaspiro[3.4]octane-8-carboxylate?
The InChIKey is KAXSZSONZLHRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-11-7(10)6-5(9)2-13-8(6)3-12-4-8/h5-6H,2-4,9H2,1H3.
What are the key properties of methyl 7-amino-2,5-dioxaspiro[3.4]octane-8-carboxylate?
methyl 7-amino-2,5-dioxaspiro[3.4]octane-8-carboxylate has a molecular weight of 187.19 g/mol, XLogP of -1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-amino-2,5-dioxaspiro[3.4]octane-8-carboxylate is sourced from PubChem (CID 165444175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).