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

C24H31NO3 — CID 18244

IUPAC(1-methylpyrrolidin-2-yl)methyl 2-butoxy-2,2-diphenylacetate
SMILESCCCCOC(C(=O)OCC1CCCN1C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H31NO3/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
InChIKeyQVNJEEFCKACCQR-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.38
Rot. Bonds9

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

(1-methylpyrrolidin-2-yl)methyl 2-butoxy-2,2-diphenylacetate (PubChem CID 18244) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is (1-methylpyrrolidin-2-yl)methyl 2-butoxy-2,2-diphenylacetate.

Molecular Properties

Compound Name(1-methylpyrrolidin-2-yl)methyl 2-butoxy-2,2-diphenylacetate
PubChem CID18244
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name(1-methylpyrrolidin-2-yl)methyl 2-butoxy-2,2-diphenylacetate
SMILESCCCCOC(C(=O)OCC1CCCN1C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H31NO3/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
InChIKeyQVNJEEFCKACCQR-UHFFFAOYSA-N
XLogP4.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.38
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?
The IUPAC name of (1-methylpyrrolidin-2-yl)methyl 2-butoxy-2,2-diphenylacetate (CID 18244) is (1-methylpyrrolidin-2-yl)methyl 2-butoxy-2,2-diphenylacetate.
What is the SMILES notation for (1-methylpyrrolidin-2-yl)methyl 2-butoxy-2,2-diphenylacetate?
The canonical SMILES for (1-methylpyrrolidin-2-yl)methyl 2-butoxy-2,2-diphenylacetate is CCCCOC(C(=O)OCC1CCCN1C)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1-methylpyrrolidin-2-yl)methyl 2-butoxy-2,2-diphenylacetate?
The InChIKey is QVNJEEFCKACCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3/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.
What are the key properties of (1-methylpyrrolidin-2-yl)methyl 2-butoxy-2,2-diphenylacetate?
(1-methylpyrrolidin-2-yl)methyl 2-butoxy-2,2-diphenylacetate has a molecular weight of 381.52 g/mol, XLogP of 4.38, 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 is sourced from PubChem (CID 18244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).