(2S)-2-ethenyl-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid

C14H19NO4 — CID 146554483

IUPAC(2S)-2-ethenyl-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESC=C[C@@]1(C(=O)O)CC12CCN(C(=O)C1(O)CC1)CC2
InChIInChI=1S/C14H19NO4/c1-2-13(11(17)18)9-12(13)5-7-15(8-6-12)10(16)14(19)3-4-14/h2,19H,1,3-9H2,(H,17,18)/t13-/m0/s1
InChIKeyOOEJOKAMNVIGSD-ZDUSSCGKSA-N
MW265.31 g/mol
LogP0.78
Rot. Bonds3

About (2S)-2-ethenyl-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid

(2S)-2-ethenyl-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 146554483) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2S)-2-ethenyl-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-ethenyl-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID146554483
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(2S)-2-ethenyl-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESC=C[C@@]1(C(=O)O)CC12CCN(C(=O)C1(O)CC1)CC2
InChIInChI=1S/C14H19NO4/c1-2-13(11(17)18)9-12(13)5-7-15(8-6-12)10(16)14(19)3-4-14/h2,19H,1,3-9H2,(H,17,18)/t13-/m0/s1
InChIKeyOOEJOKAMNVIGSD-ZDUSSCGKSA-N
XLogP0.78
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethenyl-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of (2S)-2-ethenyl-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid (CID 146554483) is (2S)-2-ethenyl-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for (2S)-2-ethenyl-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for (2S)-2-ethenyl-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid is C=C[C@@]1(C(=O)O)CC12CCN(C(=O)C1(O)CC1)CC2.
What is the InChIKey of (2S)-2-ethenyl-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is OOEJOKAMNVIGSD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19NO4/c1-2-13(11(17)18)9-12(13)5-7-15(8-6-12)10(16)14(19)3-4-14/h2,19H,1,3-9H2,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-ethenyl-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
(2S)-2-ethenyl-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethenyl-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 146554483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).