(1-methylpiperidin-4-yl) (2R)-2-(1-hydroxycyclohexyl)-2-phenylpropanoate

C21H31NO3 — CID 97304408

IUPAC(1-methylpiperidin-4-yl) (2R)-2-(1-hydroxycyclohexyl)-2-phenylpropanoate
SMILESCN1CCC(OC(=O)[C@](C)(c2ccccc2)C2(O)CCCCC2)CC1
InChIInChI=1S/C21H31NO3/c1-20(17-9-5-3-6-10-17,21(24)13-7-4-8-14-21)19(23)25-18-11-15-22(2)16-12-18/h3,5-6,9-10,18,24H,4,7-8,11-16H2,1-2H3/t20-/m0/s1
InChIKeyWMYRFQWJUCGVSV-FQEVSTJZSA-N
MW345.48 g/mol
LogP3.28
Rot. Bonds4

About (1-methylpiperidin-4-yl) (2R)-2-(1-hydroxycyclohexyl)-2-phenylpropanoate

(1-methylpiperidin-4-yl) (2R)-2-(1-hydroxycyclohexyl)-2-phenylpropanoate (PubChem CID 97304408) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) (2R)-2-(1-hydroxycyclohexyl)-2-phenylpropanoate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) (2R)-2-(1-hydroxycyclohexyl)-2-phenylpropanoate
PubChem CID97304408
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name(1-methylpiperidin-4-yl) (2R)-2-(1-hydroxycyclohexyl)-2-phenylpropanoate
SMILESCN1CCC(OC(=O)[C@](C)(c2ccccc2)C2(O)CCCCC2)CC1
InChIInChI=1S/C21H31NO3/c1-20(17-9-5-3-6-10-17,21(24)13-7-4-8-14-21)19(23)25-18-11-15-22(2)16-12-18/h3,5-6,9-10,18,24H,4,7-8,11-16H2,1-2H3/t20-/m0/s1
InChIKeyWMYRFQWJUCGVSV-FQEVSTJZSA-N
XLogP3.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;hydrochloride
CID 3047394
(1-methylpiperidin-4-yl) (2S)-2-(4-azidophenyl)-2-hydroxy-2-phenylacetate
CID 92855542
[1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;iodomethane
CID 21436127
(1-methylpiperidin-4-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 122668863
(1-methylpyrrolidin-3-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 59751377
cyclopentyl 2-amino-2-phenylpropanoate
CID 62488557
(1-methylpyrrolidin-3-yl) 1-phenylcyclopentane-1-carboxylate
CID 46213454
(1-phenylpiperidin-4-yl) 2,2-dimethylpropanoate
CID 174723851
2-(1-hydroxycyclohexyl)-3-(1-methylpiperidin-3-yl)-2-phenylpropanoic acid;hydrochloride
CID 53447282
(1-methanimidoylpiperidin-4-yl) 2,2-diphenylpropanoate
CID 15069076
(1-methylpiperidin-4-yl) 2-(4-cyanophenyl)-2-cyclopentylpropanoate
CID 68972419
[(3R)-1-methylpiperidin-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 118984357

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) (2R)-2-(1-hydroxycyclohexyl)-2-phenylpropanoate?
The IUPAC name of (1-methylpiperidin-4-yl) (2R)-2-(1-hydroxycyclohexyl)-2-phenylpropanoate (CID 97304408) is (1-methylpiperidin-4-yl) (2R)-2-(1-hydroxycyclohexyl)-2-phenylpropanoate.
What is the SMILES notation for (1-methylpiperidin-4-yl) (2R)-2-(1-hydroxycyclohexyl)-2-phenylpropanoate?
The canonical SMILES for (1-methylpiperidin-4-yl) (2R)-2-(1-hydroxycyclohexyl)-2-phenylpropanoate is CN1CCC(OC(=O)[C@](C)(c2ccccc2)C2(O)CCCCC2)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) (2R)-2-(1-hydroxycyclohexyl)-2-phenylpropanoate?
The InChIKey is WMYRFQWJUCGVSV-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H31NO3/c1-20(17-9-5-3-6-10-17,21(24)13-7-4-8-14-21)19(23)25-18-11-15-22(2)16-12-18/h3,5-6,9-10,18,24H,4,7-8,11-16H2,1-2H3/t20-/m0/s1.
What are the key properties of (1-methylpiperidin-4-yl) (2R)-2-(1-hydroxycyclohexyl)-2-phenylpropanoate?
(1-methylpiperidin-4-yl) (2R)-2-(1-hydroxycyclohexyl)-2-phenylpropanoate has a molecular weight of 345.48 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) (2R)-2-(1-hydroxycyclohexyl)-2-phenylpropanoate is sourced from PubChem (CID 97304408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).