ethyl (3S)-1-[(3S,5R)-5-(3,4-dimethoxyphenyl)-1-(2-methoxyacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate

C25H36N2O7 — CID 92995438

IUPACethyl (3S)-1-[(3S,5R)-5-(3,4-dimethoxyphenyl)-1-(2-methoxyacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)[C@H]2C[C@H](c3ccc(OC)c(OC)c3)CN(C(=O)COC)C2)C1
InChIInChI=1S/C25H36N2O7/c1-5-34-25(30)18-7-6-10-26(13-18)24(29)20-11-19(14-27(15-20)23(28)16-31-2)17-8-9-21(32-3)22(12-17)33-4/h8-9,12,18-20H,5-7,10-11,13-16H2,1-4H3/t18-,19-,20-/m0/s1
InChIKeyBZEQKYVABXXQGE-UFYCRDLUSA-N
MW476.57 g/mol
LogP2.08
Rot. Bonds8

About ethyl (3S)-1-[(3S,5R)-5-(3,4-dimethoxyphenyl)-1-(2-methoxyacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate

ethyl (3S)-1-[(3S,5R)-5-(3,4-dimethoxyphenyl)-1-(2-methoxyacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate (PubChem CID 92995438) has the molecular formula C25H36N2O7 and a molecular weight of 476.57 g/mol. Its IUPAC name is ethyl (3S)-1-[(3S,5R)-5-(3,4-dimethoxyphenyl)-1-(2-methoxyacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(3S,5R)-5-(3,4-dimethoxyphenyl)-1-(2-methoxyacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate
PubChem CID92995438
Molecular FormulaC25H36N2O7
Molecular Weight476.57 g/mol
Exact Mass476.25
IUPAC Nameethyl (3S)-1-[(3S,5R)-5-(3,4-dimethoxyphenyl)-1-(2-methoxyacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)[C@H]2C[C@H](c3ccc(OC)c(OC)c3)CN(C(=O)COC)C2)C1
InChIInChI=1S/C25H36N2O7/c1-5-34-25(30)18-7-6-10-26(13-18)24(29)20-11-19(14-27(15-20)23(28)16-31-2)17-8-9-21(32-3)22(12-17)33-4/h8-9,12,18-20H,5-7,10-11,13-16H2,1-4H3/t18-,19-,20-/m0/s1
InChIKeyBZEQKYVABXXQGE-UFYCRDLUSA-N
XLogP2.08
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (3S)-1-[(3S,5R)-5-(3,4-dimethoxyphenyl)-1-(2-methoxyacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-(2-methoxyacetyl)piperidine-3-carboxylate
CID 4778007
ethyl 1-[1-(cyclopentanecarbonyl)-5-(4-ethylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate
CID 46065240
ethyl (3R)-1-[2-(2-methoxy-4-methylphenoxy)acetyl]piperidine-3-carboxylate
CID 94014623
ethyl (3R)-1-[(3R,5R)-1-acetyl-5-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate
CID 92995295
ethyl (3S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidine-3-carboxylate
CID 94014542
ethyl (3R)-1-(4-ethoxy-3-methoxybenzoyl)piperidine-3-carboxylate
CID 94014630
ethyl (3R)-1-[(3R,5R)-5-phenyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate
CID 93001860
ethyl 1-[1-[(3-methoxyphenyl)carbamoyl]-5-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate
CID 42865473
ethyl 1-[4-(3,4-dimethoxyphenyl)thiophene-2-carbonyl]piperidine-3-carboxylate
CID 71818294
5-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)-1-(2-methoxyacetyl)piperidine-3-carboxamide
CID 46065117
ethyl (3S)-1-[2-(2,4-dimethylphenoxy)acetyl]piperidine-3-carboxylate
CID 51969349
ethyl 1-[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 6459232

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(3S,5R)-5-(3,4-dimethoxyphenyl)-1-(2-methoxyacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(3S,5R)-5-(3,4-dimethoxyphenyl)-1-(2-methoxyacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate (CID 92995438) is ethyl (3S)-1-[(3S,5R)-5-(3,4-dimethoxyphenyl)-1-(2-methoxyacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(3S,5R)-5-(3,4-dimethoxyphenyl)-1-(2-methoxyacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(3S,5R)-5-(3,4-dimethoxyphenyl)-1-(2-methoxyacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)[C@H]2C[C@H](c3ccc(OC)c(OC)c3)CN(C(=O)COC)C2)C1.
What is the InChIKey of ethyl (3S)-1-[(3S,5R)-5-(3,4-dimethoxyphenyl)-1-(2-methoxyacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is BZEQKYVABXXQGE-UFYCRDLUSA-N. The full InChI is InChI=1S/C25H36N2O7/c1-5-34-25(30)18-7-6-10-26(13-18)24(29)20-11-19(14-27(15-20)23(28)16-31-2)17-8-9-21(32-3)22(12-17)33-4/h8-9,12,18-20H,5-7,10-11,13-16H2,1-4H3/t18-,19-,20-/m0/s1.
What are the key properties of ethyl (3S)-1-[(3S,5R)-5-(3,4-dimethoxyphenyl)-1-(2-methoxyacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(3S,5R)-5-(3,4-dimethoxyphenyl)-1-(2-methoxyacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 476.57 g/mol, XLogP of 2.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(3S,5R)-5-(3,4-dimethoxyphenyl)-1-(2-methoxyacetyl)piperidine-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 92995438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).