(E)-3-[3-(2-azaspiro[3.5]nonan-2-yl)phenyl]prop-2-enoic acid

C17H21NO2 — CID 115341036

IUPAC(E)-3-[3-(2-azaspiro[3.5]nonan-2-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(N2CC3(CCCCC3)C2)c1
InChIInChI=1S/C17H21NO2/c19-16(20)8-7-14-5-4-6-15(11-14)18-12-17(13-18)9-2-1-3-10-17/h4-8,11H,1-3,9-10,12-13H2,(H,19,20)/b8-7+
InChIKeyPXOVEKMSZIGRDZ-BQYQJAHWSA-N
MW271.36 g/mol
LogP3.55
Rot. Bonds3

About (E)-3-[3-(2-azaspiro[3.5]nonan-2-yl)phenyl]prop-2-enoic acid

(E)-3-[3-(2-azaspiro[3.5]nonan-2-yl)phenyl]prop-2-enoic acid (PubChem CID 115341036) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (E)-3-[3-(2-azaspiro[3.5]nonan-2-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2-azaspiro[3.5]nonan-2-yl)phenyl]prop-2-enoic acid
PubChem CID115341036
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(E)-3-[3-(2-azaspiro[3.5]nonan-2-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(N2CC3(CCCCC3)C2)c1
InChIInChI=1S/C17H21NO2/c19-16(20)8-7-14-5-4-6-15(11-14)18-12-17(13-18)9-2-1-3-10-17/h4-8,11H,1-3,9-10,12-13H2,(H,19,20)/b8-7+
InChIKeyPXOVEKMSZIGRDZ-BQYQJAHWSA-N
XLogP3.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.55
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 (E)-3-[3-(2-azaspiro[3.5]nonan-2-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2-azaspiro[3.5]nonan-2-yl)phenyl]prop-2-enoic acid (CID 115341036) is (E)-3-[3-(2-azaspiro[3.5]nonan-2-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2-azaspiro[3.5]nonan-2-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2-azaspiro[3.5]nonan-2-yl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(N2CC3(CCCCC3)C2)c1.
What is the InChIKey of (E)-3-[3-(2-azaspiro[3.5]nonan-2-yl)phenyl]prop-2-enoic acid?
The InChIKey is PXOVEKMSZIGRDZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H21NO2/c19-16(20)8-7-14-5-4-6-15(11-14)18-12-17(13-18)9-2-1-3-10-17/h4-8,11H,1-3,9-10,12-13H2,(H,19,20)/b8-7+.
What are the key properties of (E)-3-[3-(2-azaspiro[3.5]nonan-2-yl)phenyl]prop-2-enoic acid?
(E)-3-[3-(2-azaspiro[3.5]nonan-2-yl)phenyl]prop-2-enoic acid has a molecular weight of 271.36 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2-azaspiro[3.5]nonan-2-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 115341036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).