ethyl (1S,2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutane-1-carboxylate

C29H31NO7 — CID 134946206

IUPACethyl (1S,2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](/C=C/c2ccc3c(c2)OCO3)[C@@H](C(=O)N2CCCCC2)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C29H31NO7/c1-2-33-29(32)27-20(9-6-18-7-10-21-23(14-18)36-16-34-21)26(28(31)30-12-4-3-5-13-30)25(27)19-8-11-22-24(15-19)37-17-35-22/h6-11,14-15,20,25-27H,2-5,12-13,16-17H2,1H3/b9-6+/t20-,25+,26-,27+/m1/s1
InChIKeyVZWRMXIJLGVSOM-IJQGIUNOSA-N
MW505.57 g/mol
LogP4.38
Rot. Bonds6

About ethyl (1S,2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutane-1-carboxylate

ethyl (1S,2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutane-1-carboxylate (PubChem CID 134946206) has the molecular formula C29H31NO7 and a molecular weight of 505.57 g/mol. Its IUPAC name is ethyl (1S,2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutane-1-carboxylate
PubChem CID134946206
Molecular FormulaC29H31NO7
Molecular Weight505.57 g/mol
Exact Mass505.21
IUPAC Nameethyl (1S,2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutane-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](/C=C/c2ccc3c(c2)OCO3)[C@@H](C(=O)N2CCCCC2)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C29H31NO7/c1-2-33-29(32)27-20(9-6-18-7-10-21-23(14-18)36-16-34-21)26(28(31)30-12-4-3-5-13-30)25(27)19-8-11-22-24(15-19)37-17-35-22/h6-11,14-15,20,25-27H,2-5,12-13,16-17H2,1H3/b9-6+/t20-,25+,26-,27+/m1/s1
InChIKeyVZWRMXIJLGVSOM-IJQGIUNOSA-N
XLogP4.38
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (1S,2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutane-1-carboxylate?
The IUPAC name of ethyl (1S,2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutane-1-carboxylate (CID 134946206) is ethyl (1S,2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutane-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutane-1-carboxylate is CCOC(=O)[C@H]1[C@H](/C=C/c2ccc3c(c2)OCO3)[C@@H](C(=O)N2CCCCC2)[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl (1S,2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutane-1-carboxylate?
The InChIKey is VZWRMXIJLGVSOM-IJQGIUNOSA-N. The full InChI is InChI=1S/C29H31NO7/c1-2-33-29(32)27-20(9-6-18-7-10-21-23(14-18)36-16-34-21)26(28(31)30-12-4-3-5-13-30)25(27)19-8-11-22-24(15-19)37-17-35-22/h6-11,14-15,20,25-27H,2-5,12-13,16-17H2,1H3/b9-6+/t20-,25+,26-,27+/m1/s1.
What are the key properties of ethyl (1S,2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutane-1-carboxylate?
ethyl (1S,2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutane-1-carboxylate has a molecular weight of 505.57 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 134946206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).