3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-[2-hydroxy-2-(1-hydroxycyclohexyl)acetyl]piperidine-2-carboxylate

C26H39NO8 — CID 176564445

IUPAC3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-[2-hydroxy-2-(1-hydroxycyclohexyl)acetyl]piperidine-2-carboxylate
SMILESCOc1cc(CCCOC(=O)[C@@H]2CCCCN2C(=O)C(O)C2(O)CCCCC2)cc(OC)c1OC
InChIInChI=1S/C26H39NO8/c1-32-20-16-18(17-21(33-2)22(20)34-3)10-9-15-35-25(30)19-11-5-8-14-27(19)24(29)23(28)26(31)12-6-4-7-13-26/h16-17,19,23,28,31H,4-15H2,1-3H3/t19-,23?/m0/s1
InChIKeyVWERHWNYDYFNDV-HSTJUUNISA-N
MW493.60 g/mol
LogP2.63
Rot. Bonds10

About 3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-[2-hydroxy-2-(1-hydroxycyclohexyl)acetyl]piperidine-2-carboxylate

3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-[2-hydroxy-2-(1-hydroxycyclohexyl)acetyl]piperidine-2-carboxylate (PubChem CID 176564445) has the molecular formula C26H39NO8 and a molecular weight of 493.60 g/mol. Its IUPAC name is 3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-[2-hydroxy-2-(1-hydroxycyclohexyl)acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-[2-hydroxy-2-(1-hydroxycyclohexyl)acetyl]piperidine-2-carboxylate
PubChem CID176564445
Molecular FormulaC26H39NO8
Molecular Weight493.60 g/mol
Exact Mass493.27
IUPAC Name3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-[2-hydroxy-2-(1-hydroxycyclohexyl)acetyl]piperidine-2-carboxylate
SMILESCOc1cc(CCCOC(=O)[C@@H]2CCCCN2C(=O)C(O)C2(O)CCCCC2)cc(OC)c1OC
InChIInChI=1S/C26H39NO8/c1-32-20-16-18(17-21(33-2)22(20)34-3)10-9-15-35-25(30)19-11-5-8-14-27(19)24(29)23(28)26(31)12-6-4-7-13-26/h16-17,19,23,28,31H,4-15H2,1-3H3/t19-,23?/m0/s1
InChIKeyVWERHWNYDYFNDV-HSTJUUNISA-N
XLogP2.63
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4,5-trimethoxyphenyl)propyl 1-[2-(1-hydroxycyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate
CID 87056866
4-(3,4,5-trimethoxyphenyl)butyl 1-[2-hydroxy-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 176564446
molecular hydrogen;3-(3,4,5-trimethoxyphenyl)propyl 1-prop-1-en-2-ylpiperidine-2-carboxylate
CID 144759601
3-(3-methoxy-4,5-dimethylphenyl)propyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate
CID 121368003
4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate
CID 21258249
4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 21258245
5-(3-methoxy-4,5-dimethylphenyl)pentyl 1-[2-(1-methylcyclohexyl)-2-oxoacetyl]piperidine-2-carboxylate
CID 121368009
2-phenylmethoxyethyl (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate
CID 144808951
ethyl 1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 123967722
2-O-[3-(2,5-dimethoxyphenyl)propyl] 1-O-(3,4,5-trimethoxyphenyl) (2S)-piperidine-1,2-dicarboxylate
CID 176564452
[(E)-5-(3,4-dimethoxy-5-methylphenyl)pent-4-enyl] 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate;5-(3,4-dimethoxy-5-methylphenyl)pentyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate;3-(3,4-dimethoxy-5-methylphenyl)propyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate
CID 158615465
3-(3,4,5-trimethoxyphenyl)propyl pyrrolidine-2-carboxylate
CID 139386516

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-[2-hydroxy-2-(1-hydroxycyclohexyl)acetyl]piperidine-2-carboxylate?
The IUPAC name of 3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-[2-hydroxy-2-(1-hydroxycyclohexyl)acetyl]piperidine-2-carboxylate (CID 176564445) is 3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-[2-hydroxy-2-(1-hydroxycyclohexyl)acetyl]piperidine-2-carboxylate.
What is the SMILES notation for 3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-[2-hydroxy-2-(1-hydroxycyclohexyl)acetyl]piperidine-2-carboxylate?
The canonical SMILES for 3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-[2-hydroxy-2-(1-hydroxycyclohexyl)acetyl]piperidine-2-carboxylate is COc1cc(CCCOC(=O)[C@@H]2CCCCN2C(=O)C(O)C2(O)CCCCC2)cc(OC)c1OC.
What is the InChIKey of 3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-[2-hydroxy-2-(1-hydroxycyclohexyl)acetyl]piperidine-2-carboxylate?
The InChIKey is VWERHWNYDYFNDV-HSTJUUNISA-N. The full InChI is InChI=1S/C26H39NO8/c1-32-20-16-18(17-21(33-2)22(20)34-3)10-9-15-35-25(30)19-11-5-8-14-27(19)24(29)23(28)26(31)12-6-4-7-13-26/h16-17,19,23,28,31H,4-15H2,1-3H3/t19-,23?/m0/s1.
What are the key properties of 3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-[2-hydroxy-2-(1-hydroxycyclohexyl)acetyl]piperidine-2-carboxylate?
3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-[2-hydroxy-2-(1-hydroxycyclohexyl)acetyl]piperidine-2-carboxylate has a molecular weight of 493.60 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-[2-hydroxy-2-(1-hydroxycyclohexyl)acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 176564445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).