2-(1-methylpyrrolidin-2-yl)ethyl 2-cyclohexyl-2-methoxy-2-phenylacetate;hydrochloride

C22H34ClNO3 — CID 44522604

IUPAC2-(1-methylpyrrolidin-2-yl)ethyl 2-cyclohexyl-2-methoxy-2-phenylacetate;hydrochloride
SMILESCOC(C(=O)OCCC1CCCN1C)(c1ccccc1)C1CCCCC1.Cl
InChIInChI=1S/C22H33NO3.ClH/c1-23-16-9-14-20(23)15-17-26-21(24)22(25-2,18-10-5-3-6-11-18)19-12-7-4-8-13-19;/h3,5-6,10-11,19-20H,4,7-9,12-17H2,1-2H3;1H
InChIKeyMDPGVMZAJSEOCT-UHFFFAOYSA-N
MW395.97 g/mol
LogP4.56
Rot. Bonds7

About 2-(1-methylpyrrolidin-2-yl)ethyl 2-cyclohexyl-2-methoxy-2-phenylacetate;hydrochloride

2-(1-methylpyrrolidin-2-yl)ethyl 2-cyclohexyl-2-methoxy-2-phenylacetate;hydrochloride (PubChem CID 44522604) has the molecular formula C22H34ClNO3 and a molecular weight of 395.97 g/mol. Its IUPAC name is 2-(1-methylpyrrolidin-2-yl)ethyl 2-cyclohexyl-2-methoxy-2-phenylacetate;hydrochloride.

Molecular Properties

Compound Name2-(1-methylpyrrolidin-2-yl)ethyl 2-cyclohexyl-2-methoxy-2-phenylacetate;hydrochloride
PubChem CID44522604
Molecular FormulaC22H34ClNO3
Molecular Weight395.97 g/mol
Exact Mass395.22
IUPAC Name2-(1-methylpyrrolidin-2-yl)ethyl 2-cyclohexyl-2-methoxy-2-phenylacetate;hydrochloride
SMILESCOC(C(=O)OCCC1CCCN1C)(c1ccccc1)C1CCCCC1.Cl
InChIInChI=1S/C22H33NO3.ClH/c1-23-16-9-14-20(23)15-17-26-21(24)22(25-2,18-10-5-3-6-11-18)19-12-7-4-8-13-19;/h3,5-6,10-11,19-20H,4,7-9,12-17H2,1-2H3;1H
InChIKeyMDPGVMZAJSEOCT-UHFFFAOYSA-N
XLogP4.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.97
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrolidin-2-yl)ethyl 2-cyclohexyl-2-methoxy-2-phenylacetate;hydrochloride?
The IUPAC name of 2-(1-methylpyrrolidin-2-yl)ethyl 2-cyclohexyl-2-methoxy-2-phenylacetate;hydrochloride (CID 44522604) is 2-(1-methylpyrrolidin-2-yl)ethyl 2-cyclohexyl-2-methoxy-2-phenylacetate;hydrochloride.
What is the SMILES notation for 2-(1-methylpyrrolidin-2-yl)ethyl 2-cyclohexyl-2-methoxy-2-phenylacetate;hydrochloride?
The canonical SMILES for 2-(1-methylpyrrolidin-2-yl)ethyl 2-cyclohexyl-2-methoxy-2-phenylacetate;hydrochloride is COC(C(=O)OCCC1CCCN1C)(c1ccccc1)C1CCCCC1.Cl.
What is the InChIKey of 2-(1-methylpyrrolidin-2-yl)ethyl 2-cyclohexyl-2-methoxy-2-phenylacetate;hydrochloride?
The InChIKey is MDPGVMZAJSEOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3.ClH/c1-23-16-9-14-20(23)15-17-26-21(24)22(25-2,18-10-5-3-6-11-18)19-12-7-4-8-13-19;/h3,5-6,10-11,19-20H,4,7-9,12-17H2,1-2H3;1H.
What are the key properties of 2-(1-methylpyrrolidin-2-yl)ethyl 2-cyclohexyl-2-methoxy-2-phenylacetate;hydrochloride?
2-(1-methylpyrrolidin-2-yl)ethyl 2-cyclohexyl-2-methoxy-2-phenylacetate;hydrochloride has a molecular weight of 395.97 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrolidin-2-yl)ethyl 2-cyclohexyl-2-methoxy-2-phenylacetate;hydrochloride is sourced from PubChem (CID 44522604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).