4-(3,3-difluorocyclohexanecarbonyl)morpholine-2-carboxylic acid

C12H17F2NO4 — CID 114226171

IUPAC4-(3,3-difluorocyclohexanecarbonyl)morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)C2CCCC(F)(F)C2)CCO1
InChIInChI=1S/C12H17F2NO4/c13-12(14)3-1-2-8(6-12)10(16)15-4-5-19-9(7-15)11(17)18/h8-9H,1-7H2,(H,17,18)
InChIKeyVRDSOTDSEPQDQY-UHFFFAOYSA-N
MW277.27 g/mol
LogP1.12
Rot. Bonds2

About 4-(3,3-difluorocyclohexanecarbonyl)morpholine-2-carboxylic acid

4-(3,3-difluorocyclohexanecarbonyl)morpholine-2-carboxylic acid (PubChem CID 114226171) has the molecular formula C12H17F2NO4 and a molecular weight of 277.27 g/mol. Its IUPAC name is 4-(3,3-difluorocyclohexanecarbonyl)morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3,3-difluorocyclohexanecarbonyl)morpholine-2-carboxylic acid
PubChem CID114226171
Molecular FormulaC12H17F2NO4
Molecular Weight277.27 g/mol
Exact Mass277.11
IUPAC Name4-(3,3-difluorocyclohexanecarbonyl)morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)C2CCCC(F)(F)C2)CCO1
InChIInChI=1S/C12H17F2NO4/c13-12(14)3-1-2-8(6-12)10(16)15-4-5-19-9(7-15)11(17)18/h8-9H,1-7H2,(H,17,18)
InChIKeyVRDSOTDSEPQDQY-UHFFFAOYSA-N
XLogP1.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(3,3-difluorocyclohexanecarbonyl)morpholine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-Oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl] 1-hydroxycyclohexane-1-carboxylate
CID 71887970
4-(4,4-Difluorocyclohexanecarbonyl)morpholine-2-carboxylic acid
CID 81930217
4-[3-(Trifluoromethyl)cyclohexyl]morpholine-2-carboxylic acid
CID 65066933
4-[4-(Trifluoromethyl)cyclohexyl]morpholine-2-carboxylic acid
CID 65067477
4-[3-(Trifluoromethyl)cyclohexanecarbonyl]morpholine-2-carboxylic acid
CID 81369075
[2-(Hydroxymethyl)morpholin-4-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
CID 81456302
2-[1-(4,4-Difluorocyclohexanecarbonyl)piperidin-4-yl]oxyacetic acid
CID 81928554
4-[4-(Trifluoromethyl)cyclohexanecarbonyl]morpholine-2-carboxylic acid
CID 81930765
[2-(Hydroxymethyl)morpholin-4-yl]-[4-(trifluoromethyl)cyclohexyl]methanone
CID 81932760
(4,4-Difluorocyclohexyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81932777
(4,4-Difluorocyclohexyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81932793
Methyl 4-(4,4-difluorocyclohexanecarbonyl)morpholine-2-carboxylate
CID 81933018

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluorocyclohexanecarbonyl)morpholine-2-carboxylic acid?
The IUPAC name of 4-(3,3-difluorocyclohexanecarbonyl)morpholine-2-carboxylic acid (CID 114226171) is 4-(3,3-difluorocyclohexanecarbonyl)morpholine-2-carboxylic acid.
What is the SMILES notation for 4-(3,3-difluorocyclohexanecarbonyl)morpholine-2-carboxylic acid?
The canonical SMILES for 4-(3,3-difluorocyclohexanecarbonyl)morpholine-2-carboxylic acid is O=C(O)C1CN(C(=O)C2CCCC(F)(F)C2)CCO1.
What is the InChIKey of 4-(3,3-difluorocyclohexanecarbonyl)morpholine-2-carboxylic acid?
The InChIKey is VRDSOTDSEPQDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO4/c13-12(14)3-1-2-8(6-12)10(16)15-4-5-19-9(7-15)11(17)18/h8-9H,1-7H2,(H,17,18).
What are the key properties of 4-(3,3-difluorocyclohexanecarbonyl)morpholine-2-carboxylic acid?
4-(3,3-difluorocyclohexanecarbonyl)morpholine-2-carboxylic acid has a molecular weight of 277.27 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluorocyclohexanecarbonyl)morpholine-2-carboxylic acid is sourced from PubChem (CID 114226171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).