3-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid

C14H22N2O4 — CID 80720615

IUPAC3-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCCC(C(=O)O)C1)NC1CC2CCC1O2
InChIInChI=1S/C14H22N2O4/c17-13(18)8-2-1-3-9(6-8)15-14(19)16-11-7-10-4-5-12(11)20-10/h8-12H,1-7H2,(H,17,18)(H2,15,16,19)
InChIKeyXYGOIFQSGTWRKP-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.25
Rot. Bonds3

About 3-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid

3-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid (PubChem CID 80720615) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
PubChem CID80720615
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name3-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCCC(C(=O)O)C1)NC1CC2CCC1O2
InChIInChI=1S/C14H22N2O4/c17-13(18)8-2-1-3-9(6-8)15-14(19)16-11-7-10-4-5-12(11)20-10/h8-12H,1-7H2,(H,17,18)(H2,15,16,19)
InChIKeyXYGOIFQSGTWRKP-UHFFFAOYSA-N
XLogP1.25
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea
CID 98873434
3-(cycloheptylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63043004
3-[(2,4-dimethylcyclohexyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63999198
7-oxabicyclo[2.2.1]heptan-2-ylcarbamic acid
CID 67016834
2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 80717724
1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)cyclopropane-1-carboxylic acid
CID 80720753
3-[(3-ethyl-2-methylcyclopentyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 64914232
N-[(1R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]acetamide
CID 91023793
1-[(R)-cyclobutyl(phenyl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 98849832
1-[(3R)-1-(2-fluorophenyl)piperidin-3-yl]-3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 99850766
N-(7-oxabicyclo[2.2.1]heptan-2-yl)bicyclo[3.1.0]hexane-3-carboxamide
CID 80731930
5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102688738

Frequently Asked Questions

What is the IUPAC name of 3-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid (CID 80720615) is 3-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid is O=C(NC1CCCC(C(=O)O)C1)NC1CC2CCC1O2.
What is the InChIKey of 3-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is XYGOIFQSGTWRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c17-13(18)8-2-1-3-9(6-8)15-14(19)16-11-7-10-4-5-12(11)20-10/h8-12H,1-7H2,(H,17,18)(H2,15,16,19).
What are the key properties of 3-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid?
3-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 1.25, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 80720615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).