9-prop-2-enoyl-3-oxa-9-azaspiro[5.5]undecane-11-carboxylic acid

C13H19NO4 — CID 155822731

IUPAC9-prop-2-enoyl-3-oxa-9-azaspiro[5.5]undecane-11-carboxylic acid
SMILESC=CC(=O)N1CCC2(CCOCC2)C(C(=O)O)C1
InChIInChI=1S/C13H19NO4/c1-2-11(15)14-6-3-13(4-7-18-8-5-13)10(9-14)12(16)17/h2,10H,1,3-9H2,(H,16,17)
InChIKeyYZICVKLALULJJW-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.90
Rot. Bonds2

About 9-prop-2-enoyl-3-oxa-9-azaspiro[5.5]undecane-11-carboxylic acid

9-prop-2-enoyl-3-oxa-9-azaspiro[5.5]undecane-11-carboxylic acid (PubChem CID 155822731) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 9-prop-2-enoyl-3-oxa-9-azaspiro[5.5]undecane-11-carboxylic acid.

Molecular Properties

Compound Name9-prop-2-enoyl-3-oxa-9-azaspiro[5.5]undecane-11-carboxylic acid
PubChem CID155822731
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name9-prop-2-enoyl-3-oxa-9-azaspiro[5.5]undecane-11-carboxylic acid
SMILESC=CC(=O)N1CCC2(CCOCC2)C(C(=O)O)C1
InChIInChI=1S/C13H19NO4/c1-2-11(15)14-6-3-13(4-7-18-8-5-13)10(9-14)12(16)17/h2,10H,1,3-9H2,(H,16,17)
InChIKeyYZICVKLALULJJW-UHFFFAOYSA-N
XLogP0.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.90
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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Related Compounds

(3R)-7-oxaspiro[3.5]nonane-3-carboxylic acid
CID 125041561
2-methyl-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 121199824
but-2-enedioic acid;1-morpholin-4-ylprop-2-en-1-one
CID 158662750
1-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 126827528
1-prop-2-enoylpiperidine-3,4-dicarboxylic acid
CID 112567977
2-(4-prop-2-enoylmorpholin-2-yl)acetic acid
CID 66419978
1-(3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one
CID 127014556
1-[2-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
CID 136572489
2-[2-(3,4,5-trifluorophenyl)acetyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139598867
1-(2-phenyl-1,4-oxazepan-4-yl)prop-2-en-1-one
CID 126814843
6-(cyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174410
2-methyl-4-prop-2-enoylpiperazine-1-carboxylic acid
CID 135149025

Frequently Asked Questions

What is the IUPAC name of 9-prop-2-enoyl-3-oxa-9-azaspiro[5.5]undecane-11-carboxylic acid?
The IUPAC name of 9-prop-2-enoyl-3-oxa-9-azaspiro[5.5]undecane-11-carboxylic acid (CID 155822731) is 9-prop-2-enoyl-3-oxa-9-azaspiro[5.5]undecane-11-carboxylic acid.
What is the SMILES notation for 9-prop-2-enoyl-3-oxa-9-azaspiro[5.5]undecane-11-carboxylic acid?
The canonical SMILES for 9-prop-2-enoyl-3-oxa-9-azaspiro[5.5]undecane-11-carboxylic acid is C=CC(=O)N1CCC2(CCOCC2)C(C(=O)O)C1.
What is the InChIKey of 9-prop-2-enoyl-3-oxa-9-azaspiro[5.5]undecane-11-carboxylic acid?
The InChIKey is YZICVKLALULJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-2-11(15)14-6-3-13(4-7-18-8-5-13)10(9-14)12(16)17/h2,10H,1,3-9H2,(H,16,17).
What are the key properties of 9-prop-2-enoyl-3-oxa-9-azaspiro[5.5]undecane-11-carboxylic acid?
9-prop-2-enoyl-3-oxa-9-azaspiro[5.5]undecane-11-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-prop-2-enoyl-3-oxa-9-azaspiro[5.5]undecane-11-carboxylic acid is sourced from PubChem (CID 155822731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).