2-(3,4-dimethoxyphenyl)ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-2-carboxylate

C27H40N2O7 — CID 44765016

IUPAC2-(3,4-dimethoxyphenyl)ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-2-carboxylate
SMILESCOc1ccc(CCOC(=O)C2CCCCN2C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1OC
InChIInChI=1S/C27H40N2O7/c1-27(2,3)36-26(32)28-15-11-20(12-16-28)24(30)29-14-7-6-8-21(29)25(31)35-17-13-19-9-10-22(33-4)23(18-19)34-5/h9-10,18,20-21H,6-8,11-17H2,1-5H3
InChIKeyWTZDPZHFVMHLGJ-UHFFFAOYSA-N
MW504.62 g/mol
LogP3.82
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-2-carboxylate

2-(3,4-dimethoxyphenyl)ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-2-carboxylate (PubChem CID 44765016) has the molecular formula C27H40N2O7 and a molecular weight of 504.62 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-2-carboxylate
PubChem CID44765016
Molecular FormulaC27H40N2O7
Molecular Weight504.62 g/mol
Exact Mass504.28
IUPAC Name2-(3,4-dimethoxyphenyl)ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-2-carboxylate
SMILESCOc1ccc(CCOC(=O)C2CCCCN2C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1OC
InChIInChI=1S/C27H40N2O7/c1-27(2,3)36-26(32)28-15-11-20(12-16-28)24(30)29-14-7-6-8-21(29)25(31)35-17-13-19-9-10-22(33-4)23(18-19)34-5/h9-10,18,20-21H,6-8,11-17H2,1-5H3
InChIKeyWTZDPZHFVMHLGJ-UHFFFAOYSA-N
XLogP3.82
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(3,4-dimethoxyphenyl)ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-2-carboxylate with MolForge

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Related Compounds

2-(3,4-dimethoxyphenyl)ethyl (2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carboxylate
CID 44764652
2-(3,4-dimethoxyphenyl)ethyl 1-(2-ethoxybenzoyl)piperidine-2-carboxylate
CID 44765789
2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3,5-difluorobenzoyl)pyrrolidine-2-carboxylate
CID 44765335
2-(3,4-dimethoxyphenyl)ethyl 1-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-2-carboxylate
CID 44765523
2-(3,4-dimethoxyphenyl)ethyl 1-(2-phenoxypyridine-3-carbonyl)piperidine-2-carboxylate
CID 44764644
tert-butyl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 4826015
1-O-benzyl 2-O-[2-(3,5-dimethoxy-4-methylphenyl)ethyl] (2S)-piperidine-1,2-dicarboxylate
CID 160819971
tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 102390009
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
tert-butyl 2-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111085925
tert-butyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 51325156
1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 95158836

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-2-carboxylate?
The IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-2-carboxylate (CID 44765016) is 2-(3,4-dimethoxyphenyl)ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-2-carboxylate.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-2-carboxylate?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-2-carboxylate is COc1ccc(CCOC(=O)C2CCCCN2C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-2-carboxylate?
The InChIKey is WTZDPZHFVMHLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O7/c1-27(2,3)36-26(32)28-15-11-20(12-16-28)24(30)29-14-7-6-8-21(29)25(31)35-17-13-19-9-10-22(33-4)23(18-19)34-5/h9-10,18,20-21H,6-8,11-17H2,1-5H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-2-carboxylate?
2-(3,4-dimethoxyphenyl)ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-2-carboxylate has a molecular weight of 504.62 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-2-carboxylate is sourced from PubChem (CID 44765016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).