1-[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]-4-phenylpiperidine-4-carboxylic acid

C21H29NO4 — CID 124693096

IUPAC1-[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]-4-phenylpiperidine-4-carboxylic acid
SMILESC[C@H]1CCCC[C@@H]1OCC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C21H29NO4/c1-16-7-5-6-10-18(16)26-15-19(23)22-13-11-21(12-14-22,20(24)25)17-8-3-2-4-9-17/h2-4,8-9,16,18H,5-7,10-15H2,1H3,(H,24,25)/t16-,18-/m0/s1
InChIKeyKZIQXFOXZDGWPM-WMZOPIPTSA-N
MW359.47 g/mol
LogP3.23
Rot. Bonds5

About 1-[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]-4-phenylpiperidine-4-carboxylic acid

1-[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 124693096) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]-4-phenylpiperidine-4-carboxylic acid
PubChem CID124693096
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name1-[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]-4-phenylpiperidine-4-carboxylic acid
SMILESC[C@H]1CCCC[C@@H]1OCC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C21H29NO4/c1-16-7-5-6-10-18(16)26-15-19(23)22-13-11-21(12-14-22,20(24)25)17-8-3-2-4-9-17/h2-4,8-9,16,18H,5-7,10-15H2,1H3,(H,24,25)/t16-,18-/m0/s1
InChIKeyKZIQXFOXZDGWPM-WMZOPIPTSA-N
XLogP3.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-butoxyacetyl)-4-phenylpiperidine-4-carboxylic acid
CID 119168313
1-(3-cyclohexylpropanoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45338210
1-butanoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240994
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-methylcyclohexyl)oxyethanone
CID 120743470
4-phenyl-1-[2-(2-phenylethoxy)acetyl]piperidine-4-carboxylic acid
CID 119168410
1-[2-(2-methylcyclohexyl)oxyacetyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 154742281
(3S)-1-[2-[(1R,2R)-2-methylcyclohexyl]oxyacetyl]piperidine-3-carboxylic acid
CID 99639050
1-(2-naphthalen-1-yloxyacetyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433455
(2R)-1-[2-(2-methylcyclohexyl)oxyacetyl]pyrrolidine-2-carboxylic acid
CID 119372189
1-[5-(dimethylamino)-5-oxopentanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168522
1-(5-methyloxolane-2-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 120512794
1-azabicyclo[2.2.2]octane;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid
CID 145196353

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]-4-phenylpiperidine-4-carboxylic acid (CID 124693096) is 1-[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]-4-phenylpiperidine-4-carboxylic acid is C[C@H]1CCCC[C@@H]1OCC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 1-[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is KZIQXFOXZDGWPM-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H29NO4/c1-16-7-5-6-10-18(16)26-15-19(23)22-13-11-21(12-14-22,20(24)25)17-8-3-2-4-9-17/h2-4,8-9,16,18H,5-7,10-15H2,1H3,(H,24,25)/t16-,18-/m0/s1.
What are the key properties of 1-[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]-4-phenylpiperidine-4-carboxylic acid?
1-[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 359.47 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 124693096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).