3-prop-2-enoyl-3-azaspiro[5.5]undecane-9-carboxylic acid

C14H21NO3 — CID 139015571

IUPAC3-prop-2-enoyl-3-azaspiro[5.5]undecane-9-carboxylic acid
SMILESC=CC(=O)N1CCC2(CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C14H21NO3/c1-2-12(16)15-9-7-14(8-10-15)5-3-11(4-6-14)13(17)18/h2,11H,1,3-10H2,(H,17,18)
InChIKeyIMMOALCWPHJIHJ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.06
Rot. Bonds2

About 3-prop-2-enoyl-3-azaspiro[5.5]undecane-9-carboxylic acid

3-prop-2-enoyl-3-azaspiro[5.5]undecane-9-carboxylic acid (PubChem CID 139015571) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-prop-2-enoyl-3-azaspiro[5.5]undecane-9-carboxylic acid.

Molecular Properties

Compound Name3-prop-2-enoyl-3-azaspiro[5.5]undecane-9-carboxylic acid
PubChem CID139015571
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-prop-2-enoyl-3-azaspiro[5.5]undecane-9-carboxylic acid
SMILESC=CC(=O)N1CCC2(CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C14H21NO3/c1-2-12(16)15-9-7-14(8-10-15)5-3-11(4-6-14)13(17)18/h2,11H,1,3-10H2,(H,17,18)
InChIKeyIMMOALCWPHJIHJ-UHFFFAOYSA-N
XLogP2.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-prop-2-enoyl-3-azaspiro[5.5]undecane-9-carboxylic acid?
The IUPAC name of 3-prop-2-enoyl-3-azaspiro[5.5]undecane-9-carboxylic acid (CID 139015571) is 3-prop-2-enoyl-3-azaspiro[5.5]undecane-9-carboxylic acid.
What is the SMILES notation for 3-prop-2-enoyl-3-azaspiro[5.5]undecane-9-carboxylic acid?
The canonical SMILES for 3-prop-2-enoyl-3-azaspiro[5.5]undecane-9-carboxylic acid is C=CC(=O)N1CCC2(CCC(C(=O)O)CC2)CC1.
What is the InChIKey of 3-prop-2-enoyl-3-azaspiro[5.5]undecane-9-carboxylic acid?
The InChIKey is IMMOALCWPHJIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-12(16)15-9-7-14(8-10-15)5-3-11(4-6-14)13(17)18/h2,11H,1,3-10H2,(H,17,18).
What are the key properties of 3-prop-2-enoyl-3-azaspiro[5.5]undecane-9-carboxylic acid?
3-prop-2-enoyl-3-azaspiro[5.5]undecane-9-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoyl-3-azaspiro[5.5]undecane-9-carboxylic acid is sourced from PubChem (CID 139015571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).