ethyl 1-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]acetyl]piperidine-4-carboxylate

C20H32N2O7 — CID 4060669

IUPACethyl 1-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COCC(=O)N2CCC(C(=O)OCC)CC2)CC1
InChIInChI=1S/C20H32N2O7/c1-3-28-19(25)15-5-9-21(10-6-15)17(23)13-27-14-18(24)22-11-7-16(8-12-22)20(26)29-4-2/h15-16H,3-14H2,1-2H3
InChIKeyVTTVQKYOAQPEFL-UHFFFAOYSA-N
MW412.48 g/mol
LogP0.61
Rot. Bonds8

About ethyl 1-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]acetyl]piperidine-4-carboxylate (PubChem CID 4060669) has the molecular formula C20H32N2O7 and a molecular weight of 412.48 g/mol. Its IUPAC name is ethyl 1-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]acetyl]piperidine-4-carboxylate
PubChem CID4060669
Molecular FormulaC20H32N2O7
Molecular Weight412.48 g/mol
Exact Mass412.22
IUPAC Nameethyl 1-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COCC(=O)N2CCC(C(=O)OCC)CC2)CC1
InChIInChI=1S/C20H32N2O7/c1-3-28-19(25)15-5-9-21(10-6-15)17(23)13-27-14-18(24)22-11-7-16(8-12-22)20(26)29-4-2/h15-16H,3-14H2,1-2H3
InChIKeyVTTVQKYOAQPEFL-UHFFFAOYSA-N
XLogP0.61
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 1-(2-ethoxy-2-oxoacetyl)piperidine-4-carboxylate
CID 5185709
Methyl 1-(morpholine-4-carbonyl)piperidine-4-carboxylate
CID 652792
Ethyl 1-(morpholine-4-carbonyl)piperidine-4-carboxylate
CID 669644
Methyl 1-[ethoxy(oxo)acetyl]-4-piperidinecarboxylate
CID 2162118
US10421750, Example 40
CID 129073796
Ethyl 1-(2-ethoxyacetyl)piperidine-4-carboxylate
CID 2162839
Methyl 4-[4-(3-oxomorpholin-4-yl)piperidine-1-carbonyl]piperidine-1-carboxylate
CID 134797535
methyl (3S,4S)-1-(2-butan-2-yloxyacetyl)-3-methylpiperidine-4-carboxylate
CID 138036356
Ethyl 1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboxylate
CID 86990219
Methyl 1-[2-(2,2,2-trifluoroethoxy)acetyl]piperidine-4-carboxylate
CID 103616536
2-[2-[4-(4-Methoxycarbonylpiperidin-1-yl)piperidin-1-yl]-2-oxoethoxy]acetic acid
CID 3471110
Isonipecotic acid, N-(N'-ethoxycarbonylisonipecotinoyl)-, ethyl ester
CID 91734541

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]acetyl]piperidine-4-carboxylate (CID 4060669) is ethyl 1-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COCC(=O)N2CCC(C(=O)OCC)CC2)CC1.
What is the InChIKey of ethyl 1-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]acetyl]piperidine-4-carboxylate?
The InChIKey is VTTVQKYOAQPEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O7/c1-3-28-19(25)15-5-9-21(10-6-15)17(23)13-27-14-18(24)22-11-7-16(8-12-22)20(26)29-4-2/h15-16H,3-14H2,1-2H3.
What are the key properties of ethyl 1-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]acetyl]piperidine-4-carboxylate has a molecular weight of 412.48 g/mol, XLogP of 0.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethoxy]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 4060669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).