diethyl 2-[(1-benzylpiperidin-3-yl)methyl]propanedioate

C20H29NO4 — CID 2780386

IUPACdiethyl 2-[(1-benzylpiperidin-3-yl)methyl]propanedioate
SMILESCCOC(=O)C(CC1CCCN(Cc2ccccc2)C1)C(=O)OCC
InChIInChI=1S/C20H29NO4/c1-3-24-19(22)18(20(23)25-4-2)13-17-11-8-12-21(15-17)14-16-9-6-5-7-10-16/h5-7,9-10,17-18H,3-4,8,11-15H2,1-2H3
InChIKeyISQMVXPLENPISL-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.03
Rot. Bonds8

About diethyl 2-[(1-benzylpiperidin-3-yl)methyl]propanedioate

diethyl 2-[(1-benzylpiperidin-3-yl)methyl]propanedioate (PubChem CID 2780386) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is diethyl 2-[(1-benzylpiperidin-3-yl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1-benzylpiperidin-3-yl)methyl]propanedioate
PubChem CID2780386
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Namediethyl 2-[(1-benzylpiperidin-3-yl)methyl]propanedioate
SMILESCCOC(=O)C(CC1CCCN(Cc2ccccc2)C1)C(=O)OCC
InChIInChI=1S/C20H29NO4/c1-3-24-19(22)18(20(23)25-4-2)13-17-11-8-12-21(15-17)14-16-9-6-5-7-10-16/h5-7,9-10,17-18H,3-4,8,11-15H2,1-2H3
InChIKeyISQMVXPLENPISL-UHFFFAOYSA-N
XLogP3.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzylpiperidin-3-yl)-3-methylbutan-2-amine
CID 83982592
2-[(3R)-1-benzylpiperidin-3-yl]acetic acid
CID 86313785
2-amino-N-[(1-benzylpiperidin-3-yl)methyl]-N-propan-2-ylacetamide
CID 66565227
2-methyl-3-[1-[(4-methylphenyl)methyl]piperidin-3-yl]propanoic acid
CID 83982703
(2S)-2-amino-N-[[(3R)-1-benzylpiperidin-3-yl]methyl]-N-ethylpropanamide
CID 96553063
N-[(1-benzylpiperidin-3-yl)methyl]acetamide
CID 10444612
2-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-hydroxypropanedioic acid
CID 174346331
2-amino-N-[[(3S)-1-benzylpiperidin-3-yl]methyl]acetamide
CID 96553013
[(3S)-1-benzylpiperidin-3-yl] butanoate
CID 132566601
2-[[(3R)-1-benzylpiperidin-3-yl]methyl-propan-2-ylamino]acetic acid
CID 96552793
1-benzyl-3-(chloromethyl)piperidine;hydrochloride
CID 53433579
3-[(3S)-1-benzylpiperidin-3-yl]propanal
CID 129365350

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1-benzylpiperidin-3-yl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(1-benzylpiperidin-3-yl)methyl]propanedioate (CID 2780386) is diethyl 2-[(1-benzylpiperidin-3-yl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1-benzylpiperidin-3-yl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(1-benzylpiperidin-3-yl)methyl]propanedioate is CCOC(=O)C(CC1CCCN(Cc2ccccc2)C1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(1-benzylpiperidin-3-yl)methyl]propanedioate?
The InChIKey is ISQMVXPLENPISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-3-24-19(22)18(20(23)25-4-2)13-17-11-8-12-21(15-17)14-16-9-6-5-7-10-16/h5-7,9-10,17-18H,3-4,8,11-15H2,1-2H3.
What are the key properties of diethyl 2-[(1-benzylpiperidin-3-yl)methyl]propanedioate?
diethyl 2-[(1-benzylpiperidin-3-yl)methyl]propanedioate has a molecular weight of 347.46 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1-benzylpiperidin-3-yl)methyl]propanedioate is sourced from PubChem (CID 2780386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).