trans-(1R,2R)-2-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid

C20H27NO6S — CID 91273291

IUPACtrans-(1R,2R)-2-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(OC2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)O)CC2)cc1
InChIInChI=1S/C20H27NO6S/c1-28(25,26)16-8-6-14(7-9-16)27-15-10-12-21(13-11-15)19(22)17-4-2-3-5-18(17)20(23)24/h6-9,15,17-18H,2-5,10-13H2,1H3,(H,23,24)/t17-,18-/m1/s1
InChIKeyBGIJHRYDHPVKRX-QZTJIDSGSA-N
MW409.50 g/mol
LogP2.35
Rot. Bonds5

About trans-(1R,2R)-2-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 91273291) has the molecular formula C20H27NO6S and a molecular weight of 409.50 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID91273291
Molecular FormulaC20H27NO6S
Molecular Weight409.50 g/mol
Exact Mass409.16
IUPAC Nametrans-(1R,2R)-2-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(OC2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)O)CC2)cc1
InChIInChI=1S/C20H27NO6S/c1-28(25,26)16-8-6-14(7-9-16)27-15-10-12-21(13-11-15)19(22)17-4-2-3-5-18(17)20(23)24/h6-9,15,17-18H,2-5,10-13H2,1H3,(H,23,24)/t17-,18-/m1/s1
InChIKeyBGIJHRYDHPVKRX-QZTJIDSGSA-N
XLogP2.35
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methylsulfonylphenoxy)piperidine-1-carboxamide
CID 71166636
trans-(1R,2R)-2-[4-(4-fluorophenoxy)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125119735
2-[4-(3-bromophenoxy)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977419
4-(1-benzoylpiperidin-4-yl)oxy-1-(4-methylsulfonylphenyl)pyridin-2-one
CID 25204715
2-(4-methylsulfonylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 60953415
[(1R,2S)-2-aminocyclopentyl]-[4-(4-fluorophenoxy)piperidin-1-yl]methanone
CID 124699020
2-[4-(2-carboxycyclohexanecarbonyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 4025165
cis-(1R,2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 27527765
N-cyclopentyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxamide
CID 25205058
2-[4-(2,6-dimethoxyphenoxy)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975654
4-(4-methylsulfonylphenoxy)cyclohexan-1-amine
CID 55115555
(4-methylsulfonylphenyl)-(3-phenoxyazetidin-1-yl)methanone
CID 136523106

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 91273291) is trans-(1R,2R)-2-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid is CS(=O)(=O)c1ccc(OC2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)O)CC2)cc1.
What is the InChIKey of trans-(1R,2R)-2-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is BGIJHRYDHPVKRX-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H27NO6S/c1-28(25,26)16-8-6-14(7-9-16)27-15-10-12-21(13-11-15)19(22)17-4-2-3-5-18(17)20(23)24/h6-9,15,17-18H,2-5,10-13H2,1H3,(H,23,24)/t17-,18-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 409.50 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 91273291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).