4-methyl-1-(spiro[2.2]pentane-2-carbonylamino)cyclohexane-1-carboxylic acid

C14H21NO3 — CID 122108091

IUPAC4-methyl-1-(spiro[2.2]pentane-2-carbonylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)C2CC23CC3)(C(=O)O)CC1
InChIInChI=1S/C14H21NO3/c1-9-2-4-14(5-3-9,12(17)18)15-11(16)10-8-13(10)6-7-13/h9-10H,2-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyWAWITIKMMVSDQS-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.94
Rot. Bonds3

About 4-methyl-1-(spiro[2.2]pentane-2-carbonylamino)cyclohexane-1-carboxylic acid

4-methyl-1-(spiro[2.2]pentane-2-carbonylamino)cyclohexane-1-carboxylic acid (PubChem CID 122108091) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-methyl-1-(spiro[2.2]pentane-2-carbonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(spiro[2.2]pentane-2-carbonylamino)cyclohexane-1-carboxylic acid
PubChem CID122108091
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-methyl-1-(spiro[2.2]pentane-2-carbonylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)C2CC23CC3)(C(=O)O)CC1
InChIInChI=1S/C14H21NO3/c1-9-2-4-14(5-3-9,12(17)18)15-11(16)10-8-13(10)6-7-13/h9-10H,2-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyWAWITIKMMVSDQS-UHFFFAOYSA-N
XLogP1.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(spiro[2.2]pentane-2-carbonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-(spiro[2.2]pentane-2-carbonylamino)cyclohexane-1-carboxylic acid (CID 122108091) is 4-methyl-1-(spiro[2.2]pentane-2-carbonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(spiro[2.2]pentane-2-carbonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-(spiro[2.2]pentane-2-carbonylamino)cyclohexane-1-carboxylic acid is CC1CCC(NC(=O)C2CC23CC3)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-(spiro[2.2]pentane-2-carbonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is WAWITIKMMVSDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9-2-4-14(5-3-9,12(17)18)15-11(16)10-8-13(10)6-7-13/h9-10H,2-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-methyl-1-(spiro[2.2]pentane-2-carbonylamino)cyclohexane-1-carboxylic acid?
4-methyl-1-(spiro[2.2]pentane-2-carbonylamino)cyclohexane-1-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(spiro[2.2]pentane-2-carbonylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122108091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).