3-methyl-1-(oxolane-3-carbonylamino)cyclohexane-1-carboxylic acid

C13H21NO4 — CID 61291645

IUPAC3-methyl-1-(oxolane-3-carbonylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)C2CCOC2)(C(=O)O)C1
InChIInChI=1S/C13H21NO4/c1-9-3-2-5-13(7-9,12(16)17)14-11(15)10-4-6-18-8-10/h9-10H,2-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyDFRXKUNLIKREAH-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.17
Rot. Bonds3

About 3-methyl-1-(oxolane-3-carbonylamino)cyclohexane-1-carboxylic acid

3-methyl-1-(oxolane-3-carbonylamino)cyclohexane-1-carboxylic acid (PubChem CID 61291645) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 3-methyl-1-(oxolane-3-carbonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(oxolane-3-carbonylamino)cyclohexane-1-carboxylic acid
PubChem CID61291645
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name3-methyl-1-(oxolane-3-carbonylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)C2CCOC2)(C(=O)O)C1
InChIInChI=1S/C13H21NO4/c1-9-3-2-5-13(7-9,12(16)17)14-11(15)10-4-6-18-8-10/h9-10H,2-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyDFRXKUNLIKREAH-UHFFFAOYSA-N
XLogP1.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(oxolane-3-carbonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-(oxolane-3-carbonylamino)cyclohexane-1-carboxylic acid (CID 61291645) is 3-methyl-1-(oxolane-3-carbonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(oxolane-3-carbonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-(oxolane-3-carbonylamino)cyclohexane-1-carboxylic acid is CC1CCCC(NC(=O)C2CCOC2)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-(oxolane-3-carbonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is DFRXKUNLIKREAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-9-3-2-5-13(7-9,12(16)17)14-11(15)10-4-6-18-8-10/h9-10H,2-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-methyl-1-(oxolane-3-carbonylamino)cyclohexane-1-carboxylic acid?
3-methyl-1-(oxolane-3-carbonylamino)cyclohexane-1-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(oxolane-3-carbonylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61291645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).