ethyl 1-[(3-ethoxycarbonylpyrazolidin-4-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

C23H35N3O4 — CID 74441546

IUPACethyl 1-[(3-ethoxycarbonylpyrazolidin-4-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1NNCC1CN1CCCC(Cc2ccccc2C)(C(=O)OCC)C1
InChIInChI=1S/C23H35N3O4/c1-4-29-21(27)20-19(14-24-25-20)15-26-12-8-11-23(16-26,22(28)30-5-2)13-18-10-7-6-9-17(18)3/h6-7,9-10,19-20,24-25H,4-5,8,11-16H2,1-3H3
InChIKeyIECLAAPNUYZFCZ-UHFFFAOYSA-N
MW417.55 g/mol
LogP1.84
Rot. Bonds8

About ethyl 1-[(3-ethoxycarbonylpyrazolidin-4-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

ethyl 1-[(3-ethoxycarbonylpyrazolidin-4-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate (PubChem CID 74441546) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is ethyl 1-[(3-ethoxycarbonylpyrazolidin-4-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-ethoxycarbonylpyrazolidin-4-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
PubChem CID74441546
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Nameethyl 1-[(3-ethoxycarbonylpyrazolidin-4-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1NNCC1CN1CCCC(Cc2ccccc2C)(C(=O)OCC)C1
InChIInChI=1S/C23H35N3O4/c1-4-29-21(27)20-19(14-24-25-20)15-26-12-8-11-23(16-26,22(28)30-5-2)13-18-10-7-6-9-17(18)3/h6-7,9-10,19-20,24-25H,4-5,8,11-16H2,1-3H3
InChIKeyIECLAAPNUYZFCZ-UHFFFAOYSA-N
XLogP1.84
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-ethoxycarbonylpyrazolidin-4-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(3-ethoxycarbonylpyrazolidin-4-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate (CID 74441546) is ethyl 1-[(3-ethoxycarbonylpyrazolidin-4-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(3-ethoxycarbonylpyrazolidin-4-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(3-ethoxycarbonylpyrazolidin-4-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)C1NNCC1CN1CCCC(Cc2ccccc2C)(C(=O)OCC)C1.
What is the InChIKey of ethyl 1-[(3-ethoxycarbonylpyrazolidin-4-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is IECLAAPNUYZFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-4-29-21(27)20-19(14-24-25-20)15-26-12-8-11-23(16-26,22(28)30-5-2)13-18-10-7-6-9-17(18)3/h6-7,9-10,19-20,24-25H,4-5,8,11-16H2,1-3H3.
What are the key properties of ethyl 1-[(3-ethoxycarbonylpyrazolidin-4-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate?
ethyl 1-[(3-ethoxycarbonylpyrazolidin-4-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-ethoxycarbonylpyrazolidin-4-yl)methyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 74441546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).