[1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;iodomethane

C27H34INO4 — CID 21436127

IUPAC[1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;iodomethane
SMILESCI.CN1CCC(OC(=O)C(OC(=O)c2ccccc2)(c2ccccc2)C2CCCC2)CC1
InChIInChI=1S/C26H31NO4.CH3I/c1-27-18-16-23(17-19-27)30-25(29)26(22-14-8-9-15-22,21-12-6-3-7-13-21)31-24(28)20-10-4-2-5-11-20;1-2/h2-7,10-13,22-23H,8-9,14-19H2,1H3;1H3
InChIKeyGRFWVURKMUTJGT-UHFFFAOYSA-N
MW563.48 g/mol
LogP5.62
Rot. Bonds6

About [1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;iodomethane

[1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;iodomethane (PubChem CID 21436127) has the molecular formula C27H34INO4 and a molecular weight of 563.48 g/mol. Its IUPAC name is [1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;iodomethane.

Molecular Properties

Compound Name[1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;iodomethane
PubChem CID21436127
Molecular FormulaC27H34INO4
Molecular Weight563.48 g/mol
Exact Mass563.15
IUPAC Name[1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;iodomethane
SMILESCI.CN1CCC(OC(=O)C(OC(=O)c2ccccc2)(c2ccccc2)C2CCCC2)CC1
InChIInChI=1S/C26H31NO4.CH3I/c1-27-18-16-23(17-19-27)30-25(29)26(22-14-8-9-15-22,21-12-6-3-7-13-21)31-24(28)20-10-4-2-5-11-20;1-2/h2-7,10-13,22-23H,8-9,14-19H2,1H3;1H3
InChIKeyGRFWVURKMUTJGT-UHFFFAOYSA-N
XLogP5.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.48
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;hydrochloride
CID 3047394
(1-methylpyrrolidin-3-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 59751377
(1-methylpiperidin-4-yl) (2R)-2-(1-hydroxycyclohexyl)-2-phenylpropanoate
CID 97304408
(1-methylpiperidin-4-yl) 2-(4-cyanophenyl)-2-cyclopentylpropanoate
CID 68972419
[(3R)-1-methylpiperidin-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 118984357
(1-methylpiperidin-4-yl) 3-methylbenzoate chloride
CID 53347537
(1-methylpiperidin-4-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 122668863
[1-cyclopentyl-2-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-2-oxo-1-phenylethyl] octanoate
CID 90466742
cyclopentyl 2-amino-2-phenylpropanoate
CID 62488557
benzyl (1-methylpiperidin-4-yl) carbonate
CID 58676243
(1-cyclobutylpiperidin-4-yl) benzoate
CID 174573868
(1-methylpiperidin-4-yl) (2S)-2-(4-azidophenyl)-2-hydroxy-2-phenylacetate
CID 92855542

Frequently Asked Questions

What is the IUPAC name of [1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;iodomethane?
The IUPAC name of [1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;iodomethane (CID 21436127) is [1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;iodomethane.
What is the SMILES notation for [1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;iodomethane?
The canonical SMILES for [1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;iodomethane is CI.CN1CCC(OC(=O)C(OC(=O)c2ccccc2)(c2ccccc2)C2CCCC2)CC1.
What is the InChIKey of [1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;iodomethane?
The InChIKey is GRFWVURKMUTJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4.CH3I/c1-27-18-16-23(17-19-27)30-25(29)26(22-14-8-9-15-22,21-12-6-3-7-13-21)31-24(28)20-10-4-2-5-11-20;1-2/h2-7,10-13,22-23H,8-9,14-19H2,1H3;1H3.
What are the key properties of [1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;iodomethane?
[1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;iodomethane has a molecular weight of 563.48 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;iodomethane is sourced from PubChem (CID 21436127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).