2-[(3-aminooxolane-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid

C13H22N2O4 — CID 83213780

IUPAC2-[(3-aminooxolane-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NC(=O)C1(N)CCOC1
InChIInChI=1S/C13H22N2O4/c1-12(11(17)18)5-3-2-4-9(12)15-10(16)13(14)6-7-19-8-13/h9H,2-8,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyPJXWJRUZOMFNRR-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.25
Rot. Bonds3

About 2-[(3-aminooxolane-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid

2-[(3-aminooxolane-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 83213780) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-[(3-aminooxolane-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-aminooxolane-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid
PubChem CID83213780
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name2-[(3-aminooxolane-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NC(=O)C1(N)CCOC1
InChIInChI=1S/C13H22N2O4/c1-12(11(17)18)5-3-2-4-9(12)15-10(16)13(14)6-7-19-8-13/h9H,2-8,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyPJXWJRUZOMFNRR-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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Related Compounds

2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-1-methylcyclohexane-1-carboxylic acid
CID 83213565
2-[[(2R)-2-aminopropanoyl]amino]-1-methylcyclohexane-1-carboxylic acid
CID 83213563
2-(2-aminopropanoylamino)-1-methylcyclohexane-1-carboxylic acid
CID 83214083
1-methyl-2-[(4-methylpiperidine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 83213709
3-amino-N-(2-tert-butylcyclohexyl)oxolane-3-carboxamide
CID 64891907
2-[(2-amino-2-methylpropanoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83213858
2-(carbamoylamino)-1-methylcyclopentane-1-carboxylic acid
CID 82762898
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-1-methylcyclohexane-1-carboxylic acid
CID 103930463
3-amino-N-(3-methylcyclohexyl)oxolane-3-carboxamide
CID 64893109
2-(bicyclo[4.1.0]heptane-7-carbonylamino)-1-methylcyclohexane-1-carboxylic acid
CID 83214667
1-[(3-aminooxolane-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 64892980
2-[(2-aminocyclohexanecarbonyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83214162

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminooxolane-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(3-aminooxolane-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid (CID 83213780) is 2-[(3-aminooxolane-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-aminooxolane-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(3-aminooxolane-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCCCC1NC(=O)C1(N)CCOC1.
What is the InChIKey of 2-[(3-aminooxolane-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is PJXWJRUZOMFNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-12(11(17)18)5-3-2-4-9(12)15-10(16)13(14)6-7-19-8-13/h9H,2-8,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(3-aminooxolane-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid?
2-[(3-aminooxolane-3-carbonyl)amino]-1-methylcyclohexane-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 2-[(3-aminooxolane-3-carbonyl)amino]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 83213780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).