1-(oxolane-2-carbonylamino)cyclohexane-1-carboxylic acid

C12H19NO4 — CID 24693409

IUPAC1-(oxolane-2-carbonylamino)cyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCC1)C1CCCO1
InChIInChI=1S/C12H19NO4/c14-10(9-5-4-8-17-9)13-12(11(15)16)6-2-1-3-7-12/h9H,1-8H2,(H,13,14)(H,15,16)
InChIKeyXSXDDVYQHASNCW-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.07
Rot. Bonds3

About 1-(oxolane-2-carbonylamino)cyclohexane-1-carboxylic acid

1-(oxolane-2-carbonylamino)cyclohexane-1-carboxylic acid (PubChem CID 24693409) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-(oxolane-2-carbonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(oxolane-2-carbonylamino)cyclohexane-1-carboxylic acid
PubChem CID24693409
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name1-(oxolane-2-carbonylamino)cyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCC1)C1CCCO1
InChIInChI=1S/C12H19NO4/c14-10(9-5-4-8-17-9)13-12(11(15)16)6-2-1-3-7-12/h9H,1-8H2,(H,13,14)(H,15,16)
InChIKeyXSXDDVYQHASNCW-UHFFFAOYSA-N
XLogP1.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(oxolane-2-carbonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(oxolane-2-carbonylamino)cyclohexane-1-carboxylic acid (CID 24693409) is 1-(oxolane-2-carbonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(oxolane-2-carbonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(oxolane-2-carbonylamino)cyclohexane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCCC1)C1CCCO1.
What is the InChIKey of 1-(oxolane-2-carbonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is XSXDDVYQHASNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c14-10(9-5-4-8-17-9)13-12(11(15)16)6-2-1-3-7-12/h9H,1-8H2,(H,13,14)(H,15,16).
What are the key properties of 1-(oxolane-2-carbonylamino)cyclohexane-1-carboxylic acid?
1-(oxolane-2-carbonylamino)cyclohexane-1-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolane-2-carbonylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24693409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).