4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid

C12H18F2N2O3 — CID 122023707

IUPAC4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CCC(F)(F)C2)CC1
InChIInChI=1S/C12H18F2N2O3/c13-12(14)5-6-16(7-12)11(19)15-9-3-1-8(2-4-9)10(17)18/h8-9H,1-7H2,(H,15,19)(H,17,18)
InChIKeyYFPMVBZKOCYMOV-UHFFFAOYSA-N
MW276.28 g/mol
LogP1.68
Rot. Bonds2

About 4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid

4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 122023707) has the molecular formula C12H18F2N2O3 and a molecular weight of 276.28 g/mol. Its IUPAC name is 4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID122023707
Molecular FormulaC12H18F2N2O3
Molecular Weight276.28 g/mol
Exact Mass276.13
IUPAC Name4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CCC(F)(F)C2)CC1
InChIInChI=1S/C12H18F2N2O3/c13-12(14)5-6-16(7-12)11(19)15-9-3-1-8(2-4-9)10(17)18/h8-9H,1-7H2,(H,15,19)(H,17,18)
InChIKeyYFPMVBZKOCYMOV-UHFFFAOYSA-N
XLogP1.68
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 122023707) is 4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)N2CCC(F)(F)C2)CC1.
What is the InChIKey of 4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is YFPMVBZKOCYMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O3/c13-12(14)5-6-16(7-12)11(19)15-9-3-1-8(2-4-9)10(17)18/h8-9H,1-7H2,(H,15,19)(H,17,18).
What are the key properties of 4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid?
4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 276.28 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-difluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122023707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).