1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-methylpiperidine-4-carboxylic acid

C14H23F2NO4S — CID 136547106

IUPAC1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(S(=O)(=O)CC2CCCCC2(F)F)CC1
InChIInChI=1S/C14H23F2NO4S/c1-13(12(18)19)6-8-17(9-7-13)22(20,21)10-11-4-2-3-5-14(11,15)16/h11H,2-10H2,1H3,(H,18,19)
InChIKeyYEJQRLHHTNLNTB-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.33
Rot. Bonds4

About 1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-methylpiperidine-4-carboxylic acid

1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 136547106) has the molecular formula C14H23F2NO4S and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-methylpiperidine-4-carboxylic acid
PubChem CID136547106
Molecular FormulaC14H23F2NO4S
Molecular Weight339.40 g/mol
Exact Mass339.13
IUPAC Name1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(S(=O)(=O)CC2CCCCC2(F)F)CC1
InChIInChI=1S/C14H23F2NO4S/c1-13(12(18)19)6-8-17(9-7-13)22(20,21)10-11-4-2-3-5-14(11,15)16/h11H,2-10H2,1H3,(H,18,19)
InChIKeyYEJQRLHHTNLNTB-UHFFFAOYSA-N
XLogP2.33
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,5-Dimethylcyclohexyl)sulfonyl]piperidine-4-carboxylic acid
CID 3411977
(2S)-1-tert-butylsulfonyl-2-(trifluoromethyl)piperidine-4-carboxylic acid
CID 163295587
4-[3-(Trifluoromethyl)piperidin-1-yl]sulfonylbutanoic acid
CID 54936614
1-(Difluoromethylsulfonyl)-4-ethylpiperidine-4-carboxylic acid
CID 55176418
4-Propyl-1-(trifluoromethylsulfonyl)piperidine-4-carboxylic acid
CID 55176612
1-(Difluoromethylsulfonyl)-4-methylpiperidine-4-carboxylic acid
CID 63124025
1-(Difluoromethylsulfonyl)-4-propylpiperidine-4-carboxylic acid
CID 63125514
4-[4-(Trifluoromethyl)piperidin-1-yl]sulfonylbutanoic acid
CID 65533660
4-Ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid
CID 83047375
2-[1-(4,4,4-Trifluorobutylsulfonyl)piperidin-3-yl]acetic acid
CID 83068027
1-(4,4,4-Trifluorobutylsulfonyl)piperidine-4-carboxylic acid
CID 83068248
4-Methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylic acid
CID 83068692

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-methylpiperidine-4-carboxylic acid (CID 136547106) is 1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-methylpiperidine-4-carboxylic acid is CC1(C(=O)O)CCN(S(=O)(=O)CC2CCCCC2(F)F)CC1.
What is the InChIKey of 1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is YEJQRLHHTNLNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2NO4S/c1-13(12(18)19)6-8-17(9-7-13)22(20,21)10-11-4-2-3-5-14(11,15)16/h11H,2-10H2,1H3,(H,18,19).
What are the key properties of 1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-methylpiperidine-4-carboxylic acid?
1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 339.40 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluorocyclohexyl)methylsulfonyl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 136547106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).