1-(2-azaspiro[3.6]decan-2-ylmethyl)cycloheptane-1-carboxylic acid

C18H31NO2 — CID 115444857

IUPAC1-(2-azaspiro[3.6]decan-2-ylmethyl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(CN2CC3(CCCCCC3)C2)CCCCCC1
InChIInChI=1S/C18H31NO2/c20-16(21)18(11-7-3-4-8-12-18)15-19-13-17(14-19)9-5-1-2-6-10-17/h1-15H2,(H,20,21)
InChIKeyOZEYLQSFDKUEML-UHFFFAOYSA-N
MW293.45 g/mol
LogP4.07
Rot. Bonds3

About 1-(2-azaspiro[3.6]decan-2-ylmethyl)cycloheptane-1-carboxylic acid

1-(2-azaspiro[3.6]decan-2-ylmethyl)cycloheptane-1-carboxylic acid (PubChem CID 115444857) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 1-(2-azaspiro[3.6]decan-2-ylmethyl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-azaspiro[3.6]decan-2-ylmethyl)cycloheptane-1-carboxylic acid
PubChem CID115444857
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name1-(2-azaspiro[3.6]decan-2-ylmethyl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(CN2CC3(CCCCCC3)C2)CCCCCC1
InChIInChI=1S/C18H31NO2/c20-16(21)18(11-7-3-4-8-12-18)15-19-13-17(14-19)9-5-1-2-6-10-17/h1-15H2,(H,20,21)
InChIKeyOZEYLQSFDKUEML-UHFFFAOYSA-N
XLogP4.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-azaspiro[3.6]decan-2-ylmethyl)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(2-azaspiro[3.6]decan-2-ylmethyl)cycloheptane-1-carboxylic acid (CID 115444857) is 1-(2-azaspiro[3.6]decan-2-ylmethyl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(2-azaspiro[3.6]decan-2-ylmethyl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(2-azaspiro[3.6]decan-2-ylmethyl)cycloheptane-1-carboxylic acid is O=C(O)C1(CN2CC3(CCCCCC3)C2)CCCCCC1.
What is the InChIKey of 1-(2-azaspiro[3.6]decan-2-ylmethyl)cycloheptane-1-carboxylic acid?
The InChIKey is OZEYLQSFDKUEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c20-16(21)18(11-7-3-4-8-12-18)15-19-13-17(14-19)9-5-1-2-6-10-17/h1-15H2,(H,20,21).
What are the key properties of 1-(2-azaspiro[3.6]decan-2-ylmethyl)cycloheptane-1-carboxylic acid?
1-(2-azaspiro[3.6]decan-2-ylmethyl)cycloheptane-1-carboxylic acid has a molecular weight of 293.45 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azaspiro[3.6]decan-2-ylmethyl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 115444857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).