[2-acetyloxy-5-[[1-[4-[2-[(3,4-diacetyloxy-5-methylphenyl)methyl]pyrrolidin-1-yl]butyl]pyrrolidin-2-yl]methyl]-3-methylphenyl] acetate

C36H48N2O8 — CID 19884875

IUPAC[2-acetyloxy-5-[[1-[4-[2-[(3,4-diacetyloxy-5-methylphenyl)methyl]pyrrolidin-1-yl]butyl]pyrrolidin-2-yl]methyl]-3-methylphenyl] acetate
SMILESCC(=O)Oc1cc(CC2CCCN2CCCCN2CCCC2Cc2cc(C)c(OC(C)=O)c(OC(C)=O)c2)cc(C)c1OC(C)=O
InChIInChI=1S/C36H48N2O8/c1-23-17-29(21-33(43-25(3)39)35(23)45-27(5)41)19-31-11-9-15-37(31)13-7-8-14-38-16-10-12-32(38)20-30-18-24(2)36(46-28(6)42)34(22-30)44-26(4)40/h17-18,21-22,31-32H,7-16,19-20H2,1-6H3
InChIKeyRNQNLZAJFYAUMD-UHFFFAOYSA-N
MW636.79 g/mol
LogP5.50
Rot. Bonds13

About [2-acetyloxy-5-[[1-[4-[2-[(3,4-diacetyloxy-5-methylphenyl)methyl]pyrrolidin-1-yl]butyl]pyrrolidin-2-yl]methyl]-3-methylphenyl] acetate

[2-acetyloxy-5-[[1-[4-[2-[(3,4-diacetyloxy-5-methylphenyl)methyl]pyrrolidin-1-yl]butyl]pyrrolidin-2-yl]methyl]-3-methylphenyl] acetate (PubChem CID 19884875) has the molecular formula C36H48N2O8 and a molecular weight of 636.79 g/mol. Its IUPAC name is [2-acetyloxy-5-[[1-[4-[2-[(3,4-diacetyloxy-5-methylphenyl)methyl]pyrrolidin-1-yl]butyl]pyrrolidin-2-yl]methyl]-3-methylphenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-5-[[1-[4-[2-[(3,4-diacetyloxy-5-methylphenyl)methyl]pyrrolidin-1-yl]butyl]pyrrolidin-2-yl]methyl]-3-methylphenyl] acetate
PubChem CID19884875
Molecular FormulaC36H48N2O8
Molecular Weight636.79 g/mol
Exact Mass636.34
IUPAC Name[2-acetyloxy-5-[[1-[4-[2-[(3,4-diacetyloxy-5-methylphenyl)methyl]pyrrolidin-1-yl]butyl]pyrrolidin-2-yl]methyl]-3-methylphenyl] acetate
SMILESCC(=O)Oc1cc(CC2CCCN2CCCCN2CCCC2Cc2cc(C)c(OC(C)=O)c(OC(C)=O)c2)cc(C)c1OC(C)=O
InChIInChI=1S/C36H48N2O8/c1-23-17-29(21-33(43-25(3)39)35(23)45-27(5)41)19-31-11-9-15-37(31)13-7-8-14-38-16-10-12-32(38)20-30-18-24(2)36(46-28(6)42)34(22-30)44-26(4)40/h17-18,21-22,31-32H,7-16,19-20H2,1-6H3
InChIKeyRNQNLZAJFYAUMD-UHFFFAOYSA-N
XLogP5.50
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.79
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-5-[[1-[4-[2-[(3,4-diacetyloxy-5-methylphenyl)methyl]pyrrolidin-1-yl]butyl]pyrrolidin-2-yl]methyl]-3-methylphenyl] acetate?
The IUPAC name of [2-acetyloxy-5-[[1-[4-[2-[(3,4-diacetyloxy-5-methylphenyl)methyl]pyrrolidin-1-yl]butyl]pyrrolidin-2-yl]methyl]-3-methylphenyl] acetate (CID 19884875) is [2-acetyloxy-5-[[1-[4-[2-[(3,4-diacetyloxy-5-methylphenyl)methyl]pyrrolidin-1-yl]butyl]pyrrolidin-2-yl]methyl]-3-methylphenyl] acetate.
What is the SMILES notation for [2-acetyloxy-5-[[1-[4-[2-[(3,4-diacetyloxy-5-methylphenyl)methyl]pyrrolidin-1-yl]butyl]pyrrolidin-2-yl]methyl]-3-methylphenyl] acetate?
The canonical SMILES for [2-acetyloxy-5-[[1-[4-[2-[(3,4-diacetyloxy-5-methylphenyl)methyl]pyrrolidin-1-yl]butyl]pyrrolidin-2-yl]methyl]-3-methylphenyl] acetate is CC(=O)Oc1cc(CC2CCCN2CCCCN2CCCC2Cc2cc(C)c(OC(C)=O)c(OC(C)=O)c2)cc(C)c1OC(C)=O.
What is the InChIKey of [2-acetyloxy-5-[[1-[4-[2-[(3,4-diacetyloxy-5-methylphenyl)methyl]pyrrolidin-1-yl]butyl]pyrrolidin-2-yl]methyl]-3-methylphenyl] acetate?
The InChIKey is RNQNLZAJFYAUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N2O8/c1-23-17-29(21-33(43-25(3)39)35(23)45-27(5)41)19-31-11-9-15-37(31)13-7-8-14-38-16-10-12-32(38)20-30-18-24(2)36(46-28(6)42)34(22-30)44-26(4)40/h17-18,21-22,31-32H,7-16,19-20H2,1-6H3.
What are the key properties of [2-acetyloxy-5-[[1-[4-[2-[(3,4-diacetyloxy-5-methylphenyl)methyl]pyrrolidin-1-yl]butyl]pyrrolidin-2-yl]methyl]-3-methylphenyl] acetate?
[2-acetyloxy-5-[[1-[4-[2-[(3,4-diacetyloxy-5-methylphenyl)methyl]pyrrolidin-1-yl]butyl]pyrrolidin-2-yl]methyl]-3-methylphenyl] acetate has a molecular weight of 636.79 g/mol, XLogP of 5.50, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-5-[[1-[4-[2-[(3,4-diacetyloxy-5-methylphenyl)methyl]pyrrolidin-1-yl]butyl]pyrrolidin-2-yl]methyl]-3-methylphenyl] acetate is sourced from PubChem (CID 19884875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).