1,3-benzodioxol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate

C34H43N3O6 — CID 16728326

IUPAC1,3-benzodioxol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccc2c(c1)OCO2)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIInChI=1S/C34H43N3O6/c1-2-16-37(33(39)41-22-25-12-13-30-31(19-25)43-24-42-30)29-14-17-35(18-15-29)20-28-21-36(32(38)26-8-6-7-9-26)23-34(28,40)27-10-4-3-5-11-27/h2-5,10-13,19,26,28-29,40H,1,6-9,14-18,20-24H2/t28-,34-/m0/s1
InChIKeyTYKUXRCFHITKJA-GVYVVWIYSA-N
MW589.73 g/mol
LogP4.54
Rot. Bonds9

About 1,3-benzodioxol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate

1,3-benzodioxol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate (PubChem CID 16728326) has the molecular formula C34H43N3O6 and a molecular weight of 589.73 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
PubChem CID16728326
Molecular FormulaC34H43N3O6
Molecular Weight589.73 g/mol
Exact Mass589.32
IUPAC Name1,3-benzodioxol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccc2c(c1)OCO2)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1
InChIInChI=1S/C34H43N3O6/c1-2-16-37(33(39)41-22-25-12-13-30-31(19-25)43-24-42-30)29-14-17-35(18-15-29)20-28-21-36(32(38)26-8-6-7-9-26)23-34(28,40)27-10-4-3-5-11-27/h2-5,10-13,19,26,28-29,40H,1,6-9,14-18,20-24H2/t28-,34-/m0/s1
InChIKeyTYKUXRCFHITKJA-GVYVVWIYSA-N
XLogP4.54
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.73
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate (CID 16728326) is 1,3-benzodioxol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OCc1ccc2c(c1)OCO2)C1CCN(C[C@H]2CN(C(=O)C3CCCC3)C[C@]2(O)c2ccccc2)CC1.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
The InChIKey is TYKUXRCFHITKJA-GVYVVWIYSA-N. The full InChI is InChI=1S/C34H43N3O6/c1-2-16-37(33(39)41-22-25-12-13-30-31(19-25)43-24-42-30)29-14-17-35(18-15-29)20-28-21-36(32(38)26-8-6-7-9-26)23-34(28,40)27-10-4-3-5-11-27/h2-5,10-13,19,26,28-29,40H,1,6-9,14-18,20-24H2/t28-,34-/m0/s1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
1,3-benzodioxol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate has a molecular weight of 589.73 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 16728326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).