1-[(4-amino-3-methyloxolane-3-carbonyl)amino]cyclohexane-1-carboxylic acid

C13H22N2O4 — CID 66249881

IUPAC1-[(4-amino-3-methyloxolane-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)NC2(C(=O)O)CCCCC2)COCC1N
InChIInChI=1S/C13H22N2O4/c1-12(8-19-7-9(12)14)10(16)15-13(11(17)18)5-3-2-4-6-13/h9H,2-8,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyPIWHTGFBCLRZDZ-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.25
Rot. Bonds3

About 1-[(4-amino-3-methyloxolane-3-carbonyl)amino]cyclohexane-1-carboxylic acid

1-[(4-amino-3-methyloxolane-3-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 66249881) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-[(4-amino-3-methyloxolane-3-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-amino-3-methyloxolane-3-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID66249881
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name1-[(4-amino-3-methyloxolane-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)NC2(C(=O)O)CCCCC2)COCC1N
InChIInChI=1S/C13H22N2O4/c1-12(8-19-7-9(12)14)10(16)15-13(11(17)18)5-3-2-4-6-13/h9H,2-8,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyPIWHTGFBCLRZDZ-UHFFFAOYSA-N
XLogP0.25
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-3-methyloxolane-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-amino-3-methyloxolane-3-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 66249881) is 1-[(4-amino-3-methyloxolane-3-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-amino-3-methyloxolane-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-amino-3-methyloxolane-3-carbonyl)amino]cyclohexane-1-carboxylic acid is CC1(C(=O)NC2(C(=O)O)CCCCC2)COCC1N.
What is the InChIKey of 1-[(4-amino-3-methyloxolane-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is PIWHTGFBCLRZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-12(8-19-7-9(12)14)10(16)15-13(11(17)18)5-3-2-4-6-13/h9H,2-8,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 1-[(4-amino-3-methyloxolane-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
1-[(4-amino-3-methyloxolane-3-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 0.25, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-3-methyloxolane-3-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66249881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).