2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)prop-2-enoic acid

C9H13NO3 — CID 172623751

IUPAC2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)prop-2-enoic acid
SMILESC=C(CN1CC2(COC2)C1)C(=O)O
InChIInChI=1S/C9H13NO3/c1-7(8(11)12)2-10-3-9(4-10)5-13-6-9/h1-6H2,(H,11,12)
InChIKeyXULRYVQNJKEUMW-UHFFFAOYSA-N
MW183.21 g/mol
LogP-0.04
Rot. Bonds3

About 2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)prop-2-enoic acid

2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)prop-2-enoic acid (PubChem CID 172623751) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)prop-2-enoic acid
PubChem CID172623751
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)prop-2-enoic acid
SMILESC=C(CN1CC2(COC2)C1)C(=O)O
InChIInChI=1S/C9H13NO3/c1-7(8(11)12)2-10-3-9(4-10)5-13-6-9/h1-6H2,(H,11,12)
InChIKeyXULRYVQNJKEUMW-UHFFFAOYSA-N
XLogP-0.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)prop-2-enoic acid?
The IUPAC name of 2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)prop-2-enoic acid (CID 172623751) is 2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)prop-2-enoic acid.
What is the SMILES notation for 2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)prop-2-enoic acid?
The canonical SMILES for 2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)prop-2-enoic acid is C=C(CN1CC2(COC2)C1)C(=O)O.
What is the InChIKey of 2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)prop-2-enoic acid?
The InChIKey is XULRYVQNJKEUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-7(8(11)12)2-10-3-9(4-10)5-13-6-9/h1-6H2,(H,11,12).
What are the key properties of 2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)prop-2-enoic acid?
2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)prop-2-enoic acid has a molecular weight of 183.21 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 172623751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).