ethyl 4-[[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate

C21H31N3O5 — CID 74805259

IUPACethyl 4-[[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate
SMILESCCOC(=O)C1NNCC1CN1CCCC(C(=O)c2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C21H31N3O5/c1-4-29-21(26)19-16(11-22-23-19)13-24-9-5-6-15(12-24)20(25)14-7-8-17(27-2)18(10-14)28-3/h7-8,10,15-16,19,22-23H,4-6,9,11-13H2,1-3H3
InChIKeyLMHRTVWTOPAIKT-UHFFFAOYSA-N
MW405.50 g/mol
LogP1.25
Rot. Bonds8

About ethyl 4-[[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate

ethyl 4-[[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate (PubChem CID 74805259) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is ethyl 4-[[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate
PubChem CID74805259
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Nameethyl 4-[[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate
SMILESCCOC(=O)C1NNCC1CN1CCCC(C(=O)c2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C21H31N3O5/c1-4-29-21(26)19-16(11-22-23-19)13-24-9-5-6-15(12-24)20(25)14-7-8-17(27-2)18(10-14)28-3/h7-8,10,15-16,19,22-23H,4-6,9,11-13H2,1-3H3
InChIKeyLMHRTVWTOPAIKT-UHFFFAOYSA-N
XLogP1.25
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate?
The IUPAC name of ethyl 4-[[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate (CID 74805259) is ethyl 4-[[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate.
What is the SMILES notation for ethyl 4-[[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate?
The canonical SMILES for ethyl 4-[[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate is CCOC(=O)C1NNCC1CN1CCCC(C(=O)c2ccc(OC)c(OC)c2)C1.
What is the InChIKey of ethyl 4-[[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate?
The InChIKey is LMHRTVWTOPAIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-4-29-21(26)19-16(11-22-23-19)13-24-9-5-6-15(12-24)20(25)14-7-8-17(27-2)18(10-14)28-3/h7-8,10,15-16,19,22-23H,4-6,9,11-13H2,1-3H3.
What are the key properties of ethyl 4-[[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate?
ethyl 4-[[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl]pyrazolidine-3-carboxylate is sourced from PubChem (CID 74805259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).