(1-methylpyrrolidin-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate

C28H31NO4 — CID 23336639

IUPAC(1-methylpyrrolidin-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate
SMILESCN1CCC(OC(=O)C(OCCOCc2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H31NO4/c1-29-18-17-26(21-29)33-27(30)28(24-13-7-3-8-14-24,25-15-9-4-10-16-25)32-20-19-31-22-23-11-5-2-6-12-23/h2-16,26H,17-22H2,1H3
InChIKeyWTFZVQWVEFXKLR-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.41
Rot. Bonds10

About (1-methylpyrrolidin-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate

(1-methylpyrrolidin-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate (PubChem CID 23336639) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is (1-methylpyrrolidin-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate.

Molecular Properties

Compound Name(1-methylpyrrolidin-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate
PubChem CID23336639
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name(1-methylpyrrolidin-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate
SMILESCN1CCC(OC(=O)C(OCCOCc2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H31NO4/c1-29-18-17-26(21-29)33-27(30)28(24-13-7-3-8-14-24,25-15-9-4-10-16-25)32-20-19-31-22-23-11-5-2-6-12-23/h2-16,26H,17-22H2,1H3
InChIKeyWTFZVQWVEFXKLR-UHFFFAOYSA-N
XLogP4.41
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 3494
CID 3494
CID 4942
CID 4942
CID 17036
CID 17036
CID 17700
CID 17700
CID 441412
CID 441412
CID 66247
CID 66247
CID 28931
CID 28931
CID 71130
CID 71130
CID 9866796
CID 9866796
CID 53398649
CID 53398649
CID 66248
CID 66248
CID 26194
CID 26194

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrolidin-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate?
The IUPAC name of (1-methylpyrrolidin-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate (CID 23336639) is (1-methylpyrrolidin-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate.
What is the SMILES notation for (1-methylpyrrolidin-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate?
The canonical SMILES for (1-methylpyrrolidin-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate is CN1CCC(OC(=O)C(OCCOCc2ccccc2)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (1-methylpyrrolidin-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate?
The InChIKey is WTFZVQWVEFXKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4/c1-29-18-17-26(21-29)33-27(30)28(24-13-7-3-8-14-24,25-15-9-4-10-16-25)32-20-19-31-22-23-11-5-2-6-12-23/h2-16,26H,17-22H2,1H3.
What are the key properties of (1-methylpyrrolidin-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate?
(1-methylpyrrolidin-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate has a molecular weight of 445.56 g/mol, XLogP of 4.41, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrolidin-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate is sourced from PubChem (CID 23336639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).