2-[3-(2-chlorophenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid

C18H24ClNO2 — CID 134140070

IUPAC2-[3-(2-chlorophenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESO=C(O)CC1CCC2(CC1)CCN(c1ccccc1Cl)CC2
InChIInChI=1S/C18H24ClNO2/c19-15-3-1-2-4-16(15)20-11-9-18(10-12-20)7-5-14(6-8-18)13-17(21)22/h1-4,14H,5-13H2,(H,21,22)
InChIKeySDSAFMLNHFPXQO-UHFFFAOYSA-N
MW321.85 g/mol
LogP4.59
Rot. Bonds3

About 2-[3-(2-chlorophenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid

2-[3-(2-chlorophenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid (PubChem CID 134140070) has the molecular formula C18H24ClNO2 and a molecular weight of 321.85 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
PubChem CID134140070
Molecular FormulaC18H24ClNO2
Molecular Weight321.85 g/mol
Exact Mass321.15
IUPAC Name2-[3-(2-chlorophenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESO=C(O)CC1CCC2(CC1)CCN(c1ccccc1Cl)CC2
InChIInChI=1S/C18H24ClNO2/c19-15-3-1-2-4-16(15)20-11-9-18(10-12-20)7-5-14(6-8-18)13-17(21)22/h1-4,14H,5-13H2,(H,21,22)
InChIKeySDSAFMLNHFPXQO-UHFFFAOYSA-N
XLogP4.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(3,5-Dichlorophenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 73777153
2-[3-(3-Chloro-2,5-difluorophenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 73777175
Acetic acid, (3-chloro-4-piperidinophenyl)-
CID 33550
Propionic acid, 2-(3-chloro-4-piperidinophenyl)-
CID 213514
2-[3-[3-Chloro-5-(trifluoromethyl)phenyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 73777173
2-[3-(3-Chloro-5-fluorophenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 73777152
2-[3-(2-Chloro-3-fluoro-5-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 73777158
2-[3-(5-Chloro-2,3-difluorophenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 73777176
2-[3-(2-Fluoro-5-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 73777249
2-[3-(2-Chloro-5-fluoro-3-methylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 73777271
US9802924, Entry 27
CID 86274098
2-[3-(4-Phenylphenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 73776960

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The IUPAC name of 2-[3-(2-chlorophenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid (CID 134140070) is 2-[3-(2-chlorophenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-chlorophenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The canonical SMILES for 2-[3-(2-chlorophenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid is O=C(O)CC1CCC2(CC1)CCN(c1ccccc1Cl)CC2.
What is the InChIKey of 2-[3-(2-chlorophenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The InChIKey is SDSAFMLNHFPXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO2/c19-15-3-1-2-4-16(15)20-11-9-18(10-12-20)7-5-14(6-8-18)13-17(21)22/h1-4,14H,5-13H2,(H,21,22).
What are the key properties of 2-[3-(2-chlorophenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid?
2-[3-(2-chlorophenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid has a molecular weight of 321.85 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid is sourced from PubChem (CID 134140070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).