4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid

C12H21NO3 — CID 63936456

IUPAC4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC2CCOCC2)CC1
InChIInChI=1S/C12H21NO3/c14-12(15)9-1-3-10(4-2-9)13-11-5-7-16-8-6-11/h9-11,13H,1-8H2,(H,14,15)
InChIKeyZHIVHGPRGBFYKE-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.40
Rot. Bonds3

About 4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid

4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid (PubChem CID 63936456) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid
PubChem CID63936456
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC2CCOCC2)CC1
InChIInChI=1S/C12H21NO3/c14-12(15)9-1-3-10(4-2-9)13-11-5-7-16-8-6-11/h9-11,13H,1-8H2,(H,14,15)
InChIKeyZHIVHGPRGBFYKE-UHFFFAOYSA-N
XLogP1.40
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3S)-oxolan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 166261092
ethyl 4-(oxan-4-ylamino)cyclohexane-1-carboxylate
CID 54866933
4-[2-(oxan-4-yl)ethylamino]cyclohexane-1-carboxylic acid
CID 115149138
3-(cyclopentylamino)cyclopentane-1-carboxylic acid
CID 82933431
(4R)-oxepane-4-carboxylic acid
CID 72698896
4-[[methyl(oxan-4-yl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61203490
3-(oxolan-3-ylamino)cyclohexane-1-carboxylic acid
CID 63564342
1-(oxan-4-ylcarbamoyl)piperidine-4-carboxylic acid
CID 43610485
cyclopropyl-[3-(oxan-4-ylamino)pyrrolidin-1-yl]methanone
CID 172908968
N-cyclopentyloxan-4-amine
CID 28694035
cyclopropanecarboxylic acid;hydroiodide
CID 67700319
cyclohexane-1,4-dicarboxylic acid;hydrobromide
CID 70215185

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid (CID 63936456) is 4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC2CCOCC2)CC1.
What is the InChIKey of 4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid?
The InChIKey is ZHIVHGPRGBFYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c14-12(15)9-1-3-10(4-2-9)13-11-5-7-16-8-6-11/h9-11,13H,1-8H2,(H,14,15).
What are the key properties of 4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid?
4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-ylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63936456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).