(1-methylpyrrolidin-2-yl)methyl 2-butoxy-2,2-diphenylacetate;hydrochloride

C24H32ClNO3 — CID 44523072

IUPAC(1-methylpyrrolidin-2-yl)methyl 2-butoxy-2,2-diphenylacetate;hydrochloride
SMILESCCCCOC(C(=O)OCC1CCCN1C)(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C24H31NO3.ClH/c1-3-4-18-28-24(20-12-7-5-8-13-20,21-14-9-6-10-15-21)23(26)27-19-22-16-11-17-25(22)2;/h5-10,12-15,22H,3-4,11,16-19H2,1-2H3;1H
InChIKeyLMZAZNPGRNNGHF-UHFFFAOYSA-N
MW417.98 g/mol
LogP4.81
Rot. Bonds9

About (1-methylpyrrolidin-2-yl)methyl 2-butoxy-2,2-diphenylacetate;hydrochloride

(1-methylpyrrolidin-2-yl)methyl 2-butoxy-2,2-diphenylacetate;hydrochloride (PubChem CID 44523072) has the molecular formula C24H32ClNO3 and a molecular weight of 417.98 g/mol. Its IUPAC name is (1-methylpyrrolidin-2-yl)methyl 2-butoxy-2,2-diphenylacetate;hydrochloride.

Molecular Properties

Compound Name(1-methylpyrrolidin-2-yl)methyl 2-butoxy-2,2-diphenylacetate;hydrochloride
PubChem CID44523072
Molecular FormulaC24H32ClNO3
Molecular Weight417.98 g/mol
Exact Mass417.21
IUPAC Name(1-methylpyrrolidin-2-yl)methyl 2-butoxy-2,2-diphenylacetate;hydrochloride
SMILESCCCCOC(C(=O)OCC1CCCN1C)(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C24H31NO3.ClH/c1-3-4-18-28-24(20-12-7-5-8-13-20,21-14-9-6-10-15-21)23(26)27-19-22-16-11-17-25(22)2;/h5-10,12-15,22H,3-4,11,16-19H2,1-2H3;1H
InChIKeyLMZAZNPGRNNGHF-UHFFFAOYSA-N
XLogP4.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.98
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrolidin-2-yl)methyl 2-butoxy-2,2-diphenylacetate;hydrochloride?
The IUPAC name of (1-methylpyrrolidin-2-yl)methyl 2-butoxy-2,2-diphenylacetate;hydrochloride (CID 44523072) is (1-methylpyrrolidin-2-yl)methyl 2-butoxy-2,2-diphenylacetate;hydrochloride.
What is the SMILES notation for (1-methylpyrrolidin-2-yl)methyl 2-butoxy-2,2-diphenylacetate;hydrochloride?
The canonical SMILES for (1-methylpyrrolidin-2-yl)methyl 2-butoxy-2,2-diphenylacetate;hydrochloride is CCCCOC(C(=O)OCC1CCCN1C)(c1ccccc1)c1ccccc1.Cl.
What is the InChIKey of (1-methylpyrrolidin-2-yl)methyl 2-butoxy-2,2-diphenylacetate;hydrochloride?
The InChIKey is LMZAZNPGRNNGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3.ClH/c1-3-4-18-28-24(20-12-7-5-8-13-20,21-14-9-6-10-15-21)23(26)27-19-22-16-11-17-25(22)2;/h5-10,12-15,22H,3-4,11,16-19H2,1-2H3;1H.
What are the key properties of (1-methylpyrrolidin-2-yl)methyl 2-butoxy-2,2-diphenylacetate;hydrochloride?
(1-methylpyrrolidin-2-yl)methyl 2-butoxy-2,2-diphenylacetate;hydrochloride has a molecular weight of 417.98 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrolidin-2-yl)methyl 2-butoxy-2,2-diphenylacetate;hydrochloride is sourced from PubChem (CID 44523072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).