[(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-(2,2-dimethyl-3-prop-2-enoyloxypropanoyl)piperidine-2-carboxylate

C31H39NO7 — CID 162671100

IUPAC[(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-(2,2-dimethyl-3-prop-2-enoyloxypropanoyl)piperidine-2-carboxylate
SMILESC=CC(=O)OCC(C)(C)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C31H39NO7/c1-6-28(33)38-21-31(2,3)30(35)32-19-11-10-14-24(32)29(34)39-25(23-12-8-7-9-13-23)17-15-22-16-18-26(36-4)27(20-22)37-5/h6-9,12-13,16,18,20,24-25H,1,10-11,14-15,17,19,21H2,2-5H3/t24-,25+/m0/s1
InChIKeyOJGSIBJYYNFYNB-LOSJGSFVSA-N
MW537.65 g/mol
LogP5.06
Rot. Bonds12

About [(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-(2,2-dimethyl-3-prop-2-enoyloxypropanoyl)piperidine-2-carboxylate

[(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-(2,2-dimethyl-3-prop-2-enoyloxypropanoyl)piperidine-2-carboxylate (PubChem CID 162671100) has the molecular formula C31H39NO7 and a molecular weight of 537.65 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-(2,2-dimethyl-3-prop-2-enoyloxypropanoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name[(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-(2,2-dimethyl-3-prop-2-enoyloxypropanoyl)piperidine-2-carboxylate
PubChem CID162671100
Molecular FormulaC31H39NO7
Molecular Weight537.65 g/mol
Exact Mass537.27
IUPAC Name[(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-(2,2-dimethyl-3-prop-2-enoyloxypropanoyl)piperidine-2-carboxylate
SMILESC=CC(=O)OCC(C)(C)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C31H39NO7/c1-6-28(33)38-21-31(2,3)30(35)32-19-11-10-14-24(32)29(34)39-25(23-12-8-7-9-13-23)17-15-22-16-18-26(36-4)27(20-22)37-5/h6-9,12-13,16,18,20,24-25H,1,10-11,14-15,17,19,21H2,2-5H3/t24-,25+/m0/s1
InChIKeyOJGSIBJYYNFYNB-LOSJGSFVSA-N
XLogP5.06
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.65
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-(2,2-dimethyl-3-prop-2-enoyloxypropanoyl)piperidine-2-carboxylate?
The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-(2,2-dimethyl-3-prop-2-enoyloxypropanoyl)piperidine-2-carboxylate (CID 162671100) is [(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-(2,2-dimethyl-3-prop-2-enoyloxypropanoyl)piperidine-2-carboxylate.
What is the SMILES notation for [(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-(2,2-dimethyl-3-prop-2-enoyloxypropanoyl)piperidine-2-carboxylate?
The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-(2,2-dimethyl-3-prop-2-enoyloxypropanoyl)piperidine-2-carboxylate is C=CC(=O)OCC(C)(C)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccccc1.
What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-(2,2-dimethyl-3-prop-2-enoyloxypropanoyl)piperidine-2-carboxylate?
The InChIKey is OJGSIBJYYNFYNB-LOSJGSFVSA-N. The full InChI is InChI=1S/C31H39NO7/c1-6-28(33)38-21-31(2,3)30(35)32-19-11-10-14-24(32)29(34)39-25(23-12-8-7-9-13-23)17-15-22-16-18-26(36-4)27(20-22)37-5/h6-9,12-13,16,18,20,24-25H,1,10-11,14-15,17,19,21H2,2-5H3/t24-,25+/m0/s1.
What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-(2,2-dimethyl-3-prop-2-enoyloxypropanoyl)piperidine-2-carboxylate?
[(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-(2,2-dimethyl-3-prop-2-enoyloxypropanoyl)piperidine-2-carboxylate has a molecular weight of 537.65 g/mol, XLogP of 5.06, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-phenylpropyl] (2S)-1-(2,2-dimethyl-3-prop-2-enoyloxypropanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 162671100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).