2-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]acetic acid

C14H17NO2 — CID 79687129

IUPAC2-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N2CC3(CCC3)C2)cc1
InChIInChI=1S/C14H17NO2/c16-13(17)8-11-2-4-12(5-3-11)15-9-14(10-15)6-1-7-14/h2-5H,1,6-10H2,(H,16,17)
InChIKeyJRRKMNZEOGEGDH-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.30
Rot. Bonds3

About 2-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]acetic acid

2-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]acetic acid (PubChem CID 79687129) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]acetic acid
PubChem CID79687129
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name2-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N2CC3(CCC3)C2)cc1
InChIInChI=1S/C14H17NO2/c16-13(17)8-11-2-4-12(5-3-11)15-9-14(10-15)6-1-7-14/h2-5H,1,6-10H2,(H,16,17)
InChIKeyJRRKMNZEOGEGDH-UHFFFAOYSA-N
XLogP2.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]ethanol
CID 104549231
2-[4-(3-hydroxyazetidin-1-yl)phenyl]acetic acid
CID 83820204
2-[4-(4-methylpiperazin-1-yl)phenyl]acetic acid
CID 28807075
2-[4-(2-azaspiro[3.6]decan-2-yl)phenyl]ethanamine
CID 79686583
2-[4-(4-acetylpiperazin-1-yl)phenyl]acetic acid
CID 135263317
5-(2-azaspiro[3.3]heptan-2-yl)-2-chlorobenzoic acid
CID 79695464
2-[4-(3-ethylazetidin-1-yl)phenyl]acetic acid
CID 79687346
2-[4-[1-[4-(carboxymethyl)phenyl]-2,7-dioxo-1,6-diazaspiro[4.4]nonan-6-yl]phenyl]acetic acid
CID 54162157
2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]acetic acid
CID 84795976
N-[[4-(2-azaspiro[3.4]octan-2-yl)phenyl]methyl]propan-2-amine
CID 106913336
2-[4-[[(1-methylcyclobutyl)methylamino]methyl]phenyl]acetic acid
CID 114108521
2-[4-(2-azaspiro[3.6]decan-2-yl)pyrazol-1-yl]acetic acid
CID 79694737

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]acetic acid (CID 79687129) is 2-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]acetic acid is O=C(O)Cc1ccc(N2CC3(CCC3)C2)cc1.
What is the InChIKey of 2-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]acetic acid?
The InChIKey is JRRKMNZEOGEGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c16-13(17)8-11-2-4-12(5-3-11)15-9-14(10-15)6-1-7-14/h2-5H,1,6-10H2,(H,16,17).
What are the key properties of 2-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]acetic acid?
2-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]acetic acid has a molecular weight of 231.29 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]acetic acid is sourced from PubChem (CID 79687129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).