3-[(4,4-difluorocyclohexanecarbonyl)amino]-4-methoxy-3-methylbutanoic acid

C13H21F2NO4 — CID 120532395

IUPAC3-[(4,4-difluorocyclohexanecarbonyl)amino]-4-methoxy-3-methylbutanoic acid
SMILESCOCC(C)(CC(=O)O)NC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C13H21F2NO4/c1-12(8-20-2,7-10(17)18)16-11(19)9-3-5-13(14,15)6-4-9/h9H,3-8H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyDHOHTDRTUQGBJI-UHFFFAOYSA-N
MW293.31 g/mol
LogP1.81
Rot. Bonds6

About 3-[(4,4-difluorocyclohexanecarbonyl)amino]-4-methoxy-3-methylbutanoic acid

3-[(4,4-difluorocyclohexanecarbonyl)amino]-4-methoxy-3-methylbutanoic acid (PubChem CID 120532395) has the molecular formula C13H21F2NO4 and a molecular weight of 293.31 g/mol. Its IUPAC name is 3-[(4,4-difluorocyclohexanecarbonyl)amino]-4-methoxy-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(4,4-difluorocyclohexanecarbonyl)amino]-4-methoxy-3-methylbutanoic acid
PubChem CID120532395
Molecular FormulaC13H21F2NO4
Molecular Weight293.31 g/mol
Exact Mass293.14
IUPAC Name3-[(4,4-difluorocyclohexanecarbonyl)amino]-4-methoxy-3-methylbutanoic acid
SMILESCOCC(C)(CC(=O)O)NC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C13H21F2NO4/c1-12(8-20-2,7-10(17)18)16-11(19)9-3-5-13(14,15)6-4-9/h9H,3-8H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyDHOHTDRTUQGBJI-UHFFFAOYSA-N
XLogP1.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-difluorocyclohexanecarbonyl)amino]-4-methoxy-3-methylbutanoic acid?
The IUPAC name of 3-[(4,4-difluorocyclohexanecarbonyl)amino]-4-methoxy-3-methylbutanoic acid (CID 120532395) is 3-[(4,4-difluorocyclohexanecarbonyl)amino]-4-methoxy-3-methylbutanoic acid.
What is the SMILES notation for 3-[(4,4-difluorocyclohexanecarbonyl)amino]-4-methoxy-3-methylbutanoic acid?
The canonical SMILES for 3-[(4,4-difluorocyclohexanecarbonyl)amino]-4-methoxy-3-methylbutanoic acid is COCC(C)(CC(=O)O)NC(=O)C1CCC(F)(F)CC1.
What is the InChIKey of 3-[(4,4-difluorocyclohexanecarbonyl)amino]-4-methoxy-3-methylbutanoic acid?
The InChIKey is DHOHTDRTUQGBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO4/c1-12(8-20-2,7-10(17)18)16-11(19)9-3-5-13(14,15)6-4-9/h9H,3-8H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 3-[(4,4-difluorocyclohexanecarbonyl)amino]-4-methoxy-3-methylbutanoic acid?
3-[(4,4-difluorocyclohexanecarbonyl)amino]-4-methoxy-3-methylbutanoic acid has a molecular weight of 293.31 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-difluorocyclohexanecarbonyl)amino]-4-methoxy-3-methylbutanoic acid is sourced from PubChem (CID 120532395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).