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

C14H21NO4 — CID 80717724

IUPAC2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)NC1CC2CCC1O2
InChIInChI=1S/C14H21NO4/c16-13(9-3-1-2-4-10(9)14(17)18)15-11-7-8-5-6-12(11)19-8/h8-12H,1-7H2,(H,15,16)(H,17,18)
InChIKeyYXCMEHYYPGOUFC-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.31
Rot. Bonds3

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

2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 80717724) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID80717724
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)NC1CC2CCC1O2
InChIInChI=1S/C14H21NO4/c16-13(9-3-1-2-4-10(9)14(17)18)15-11-7-8-5-6-12(11)19-8/h8-12H,1-7H2,(H,15,16)(H,17,18)
InChIKeyYXCMEHYYPGOUFC-UHFFFAOYSA-N
XLogP1.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentane-1-carboxamide;hydrochloride
CID 119790821
methyl 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclobutane-1-carboxylate
CID 136542022
5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102688738
7-oxabicyclo[2.2.1]heptan-2-ylcarbamic acid
CID 67016834
trans-(1S,2S)-2-[[(1S,2R)-2-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]cyclohexyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124780718
N-(7-oxabicyclo[2.2.1]heptan-2-yl)bicyclo[3.1.0]hexane-3-carboxamide
CID 80731930
3-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 80720615
N-[(1R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]acetamide
CID 91023793
N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 119327690
9-amino-N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120990013
(1R,4S)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 68570977
(E)-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-4-oxobut-2-enoic acid
CID 80716686

Frequently Asked Questions

What is the IUPAC name of 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid (CID 80717724) is 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)NC1CC2CCC1O2.
What is the InChIKey of 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is YXCMEHYYPGOUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c16-13(9-3-1-2-4-10(9)14(17)18)15-11-7-8-5-6-12(11)19-8/h8-12H,1-7H2,(H,15,16)(H,17,18).
What are the key properties of 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid?
2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 80717724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).