2-phenylmethoxyethyl (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate

C27H35NO7 — CID 144808951

IUPAC2-phenylmethoxyethyl (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate
SMILESCOc1cc([C@H](C)C(=O)N2CCCC[C@H]2C(=O)OCCOCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C27H35NO7/c1-19(21-16-23(31-2)25(33-4)24(17-21)32-3)26(29)28-13-9-8-12-22(28)27(30)35-15-14-34-18-20-10-6-5-7-11-20/h5-7,10-11,16-17,19,22H,8-9,12-15,18H2,1-4H3/t19-,22-/m0/s1
InChIKeyNLADLPRONREVII-UGKGYDQZSA-N
MW485.58 g/mol
LogP3.96
Rot. Bonds11

About 2-phenylmethoxyethyl (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate

2-phenylmethoxyethyl (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate (PubChem CID 144808951) has the molecular formula C27H35NO7 and a molecular weight of 485.58 g/mol. Its IUPAC name is 2-phenylmethoxyethyl (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name2-phenylmethoxyethyl (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate
PubChem CID144808951
Molecular FormulaC27H35NO7
Molecular Weight485.58 g/mol
Exact Mass485.24
IUPAC Name2-phenylmethoxyethyl (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate
SMILESCOc1cc([C@H](C)C(=O)N2CCCC[C@H]2C(=O)OCCOCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C27H35NO7/c1-19(21-16-23(31-2)25(33-4)24(17-21)32-3)26(29)28-13-9-8-12-22(28)27(30)35-15-14-34-18-20-10-6-5-7-11-20/h5-7,10-11,16-17,19,22H,8-9,12-15,18H2,1-4H3/t19-,22-/m0/s1
InChIKeyNLADLPRONREVII-UGKGYDQZSA-N
XLogP3.96
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxyphenyl)butyl 1-[2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate
CID 21258249
(2S)-1-[(2S)-2-acetylpiperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)propan-1-one
CID 170673567
4-(3,4,5-trimethoxyphenyl)butyl 1-[2-hydroxy-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 176564446
1-O-benzyl 2-O-[2-(3,5-dimethoxy-4-methylphenyl)ethyl] (2S)-piperidine-1,2-dicarboxylate
CID 160819971
1-O-benzyl 2-O-[(3,4-dimethoxy-5-methylphenyl)methyl] (2S)-piperidine-1,2-dicarboxylate
CID 160819970
(3-phenoxyphenyl)methyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 21027758
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
ethyl 1-[2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 123967722
1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 4264980
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3641007
3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-[2-hydroxy-2-(1-hydroxycyclohexyl)acetyl]piperidine-2-carboxylate
CID 176564445
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxyethyl (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate?
The IUPAC name of 2-phenylmethoxyethyl (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate (CID 144808951) is 2-phenylmethoxyethyl (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate.
What is the SMILES notation for 2-phenylmethoxyethyl (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate?
The canonical SMILES for 2-phenylmethoxyethyl (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate is COc1cc([C@H](C)C(=O)N2CCCC[C@H]2C(=O)OCCOCc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 2-phenylmethoxyethyl (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate?
The InChIKey is NLADLPRONREVII-UGKGYDQZSA-N. The full InChI is InChI=1S/C27H35NO7/c1-19(21-16-23(31-2)25(33-4)24(17-21)32-3)26(29)28-13-9-8-12-22(28)27(30)35-15-14-34-18-20-10-6-5-7-11-20/h5-7,10-11,16-17,19,22H,8-9,12-15,18H2,1-4H3/t19-,22-/m0/s1.
What are the key properties of 2-phenylmethoxyethyl (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate?
2-phenylmethoxyethyl (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate has a molecular weight of 485.58 g/mol, XLogP of 3.96, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxyethyl (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 144808951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).