1-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidine-2-carboxylic acid

C14H21F2NO3 — CID 104594727

IUPAC1-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C14H21F2NO3/c1-13(12(19)20)6-2-3-9-17(13)11(18)10-4-7-14(15,16)8-5-10/h10H,2-9H2,1H3,(H,19,20)
InChIKeyVWBXSHLIPXWGDH-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.67
Rot. Bonds2

About 1-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidine-2-carboxylic acid

1-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidine-2-carboxylic acid (PubChem CID 104594727) has the molecular formula C14H21F2NO3 and a molecular weight of 289.32 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidine-2-carboxylic acid
PubChem CID104594727
Molecular FormulaC14H21F2NO3
Molecular Weight289.32 g/mol
Exact Mass289.15
IUPAC Name1-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C14H21F2NO3/c1-13(12(19)20)6-2-3-9-17(13)11(18)10-4-7-14(15,16)8-5-10/h10H,2-9H2,1H3,(H,19,20)
InChIKeyVWBXSHLIPXWGDH-UHFFFAOYSA-N
XLogP2.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(aminomethyl)cyclohexanecarbonyl]-2-methylpyrrolidine-2-carboxylic acid
CID 79527352
2-methyl-1-(2-methylcyclopropanecarbonyl)piperidine-2-carboxylic acid
CID 104595064
1-(2,2-difluoroacetyl)-2-methylpiperidine-2-carboxylic acid
CID 103513470
1-(2-aminopropanoyl)-2-methylpiperidine-2-carboxylic acid
CID 104597343
2-methyl-1-(5-methyloxolane-2-carbonyl)piperidine-2-carboxylic acid
CID 104595183
2-methyl-1-[(2R)-piperidine-2-carbonyl]piperidine-2-carboxylic acid
CID 104914695
1-(2,2-dimethylcyclopropanecarbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 107000430
1-(2-methoxypropanoyl)-2-methylpiperidine-2-carboxylic acid
CID 104595518
2-methyl-1-(2-methyloxolane-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 79759504
1-(2,6-dimethylpiperidine-1-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104597846
(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 27281688
2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 42614787

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidine-2-carboxylic acid (CID 104594727) is 1-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidine-2-carboxylic acid is CC1(C(=O)O)CCCCN1C(=O)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidine-2-carboxylic acid?
The InChIKey is VWBXSHLIPXWGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO3/c1-13(12(19)20)6-2-3-9-17(13)11(18)10-4-7-14(15,16)8-5-10/h10H,2-9H2,1H3,(H,19,20).
What are the key properties of 1-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidine-2-carboxylic acid?
1-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidine-2-carboxylic acid has a molecular weight of 289.32 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexanecarbonyl)-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 104594727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).