ethyl 3-benzyl-1-(pyrazolidin-3-ylmethyl)piperidine-3-carboxylate

C19H29N3O2 — CID 74775194

IUPACethyl 3-benzyl-1-(pyrazolidin-3-ylmethyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCCN(CC2CCNN2)C1
InChIInChI=1S/C19H29N3O2/c1-2-24-18(23)19(13-16-7-4-3-5-8-16)10-6-12-22(15-19)14-17-9-11-20-21-17/h3-5,7-8,17,20-21H,2,6,9-15H2,1H3
InChIKeyPGSAVNOJIBINPX-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.74
Rot. Bonds6

About ethyl 3-benzyl-1-(pyrazolidin-3-ylmethyl)piperidine-3-carboxylate

ethyl 3-benzyl-1-(pyrazolidin-3-ylmethyl)piperidine-3-carboxylate (PubChem CID 74775194) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is ethyl 3-benzyl-1-(pyrazolidin-3-ylmethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-1-(pyrazolidin-3-ylmethyl)piperidine-3-carboxylate
PubChem CID74775194
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Nameethyl 3-benzyl-1-(pyrazolidin-3-ylmethyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCCN(CC2CCNN2)C1
InChIInChI=1S/C19H29N3O2/c1-2-24-18(23)19(13-16-7-4-3-5-8-16)10-6-12-22(15-19)14-17-9-11-20-21-17/h3-5,7-8,17,20-21H,2,6,9-15H2,1H3
InChIKeyPGSAVNOJIBINPX-UHFFFAOYSA-N
XLogP1.74
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-1-(pyrazolidin-3-ylmethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-benzyl-1-(pyrazolidin-3-ylmethyl)piperidine-3-carboxylate (CID 74775194) is ethyl 3-benzyl-1-(pyrazolidin-3-ylmethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-1-(pyrazolidin-3-ylmethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-benzyl-1-(pyrazolidin-3-ylmethyl)piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccc2)CCCN(CC2CCNN2)C1.
What is the InChIKey of ethyl 3-benzyl-1-(pyrazolidin-3-ylmethyl)piperidine-3-carboxylate?
The InChIKey is PGSAVNOJIBINPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-2-24-18(23)19(13-16-7-4-3-5-8-16)10-6-12-22(15-19)14-17-9-11-20-21-17/h3-5,7-8,17,20-21H,2,6,9-15H2,1H3.
What are the key properties of ethyl 3-benzyl-1-(pyrazolidin-3-ylmethyl)piperidine-3-carboxylate?
ethyl 3-benzyl-1-(pyrazolidin-3-ylmethyl)piperidine-3-carboxylate has a molecular weight of 331.46 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-1-(pyrazolidin-3-ylmethyl)piperidine-3-carboxylate is sourced from PubChem (CID 74775194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).