[2-(dimethylamino)-3,4,5-tris(phenylmethoxy)cyclopentyl]methyl acetate

C31H37NO5 — CID 561088

IUPAC[2-(dimethylamino)-3,4,5-tris(phenylmethoxy)cyclopentyl]methyl acetate
SMILESCC(=O)OCC1C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1N(C)C
InChIInChI=1S/C31H37NO5/c1-23(33)34-22-27-28(32(2)3)30(36-20-25-15-9-5-10-16-25)31(37-21-26-17-11-6-12-18-26)29(27)35-19-24-13-7-4-8-14-24/h4-18,27-31H,19-22H2,1-3H3
InChIKeyXLNOLCYQSYZQNU-UHFFFAOYSA-N
MW503.64 g/mol
LogP4.87
Rot. Bonds12

About [2-(dimethylamino)-3,4,5-tris(phenylmethoxy)cyclopentyl]methyl acetate

[2-(dimethylamino)-3,4,5-tris(phenylmethoxy)cyclopentyl]methyl acetate (PubChem CID 561088) has the molecular formula C31H37NO5 and a molecular weight of 503.64 g/mol. Its IUPAC name is [2-(dimethylamino)-3,4,5-tris(phenylmethoxy)cyclopentyl]methyl acetate.

Molecular Properties

Compound Name[2-(dimethylamino)-3,4,5-tris(phenylmethoxy)cyclopentyl]methyl acetate
PubChem CID561088
Molecular FormulaC31H37NO5
Molecular Weight503.64 g/mol
Exact Mass503.27
IUPAC Name[2-(dimethylamino)-3,4,5-tris(phenylmethoxy)cyclopentyl]methyl acetate
SMILESCC(=O)OCC1C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1N(C)C
InChIInChI=1S/C31H37NO5/c1-23(33)34-22-27-28(32(2)3)30(36-20-25-15-9-5-10-16-25)31(37-21-26-17-11-6-12-18-26)29(27)35-19-24-13-7-4-8-14-24/h4-18,27-31H,19-22H2,1-3H3
InChIKeyXLNOLCYQSYZQNU-UHFFFAOYSA-N
XLogP4.87
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-3,4,5-tris(phenylmethoxy)cyclopentyl]methyl acetate?
The IUPAC name of [2-(dimethylamino)-3,4,5-tris(phenylmethoxy)cyclopentyl]methyl acetate (CID 561088) is [2-(dimethylamino)-3,4,5-tris(phenylmethoxy)cyclopentyl]methyl acetate.
What is the SMILES notation for [2-(dimethylamino)-3,4,5-tris(phenylmethoxy)cyclopentyl]methyl acetate?
The canonical SMILES for [2-(dimethylamino)-3,4,5-tris(phenylmethoxy)cyclopentyl]methyl acetate is CC(=O)OCC1C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1N(C)C.
What is the InChIKey of [2-(dimethylamino)-3,4,5-tris(phenylmethoxy)cyclopentyl]methyl acetate?
The InChIKey is XLNOLCYQSYZQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO5/c1-23(33)34-22-27-28(32(2)3)30(36-20-25-15-9-5-10-16-25)31(37-21-26-17-11-6-12-18-26)29(27)35-19-24-13-7-4-8-14-24/h4-18,27-31H,19-22H2,1-3H3.
What are the key properties of [2-(dimethylamino)-3,4,5-tris(phenylmethoxy)cyclopentyl]methyl acetate?
[2-(dimethylamino)-3,4,5-tris(phenylmethoxy)cyclopentyl]methyl acetate has a molecular weight of 503.64 g/mol, XLogP of 4.87, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-3,4,5-tris(phenylmethoxy)cyclopentyl]methyl acetate is sourced from PubChem (CID 561088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).