dimethyl 2-benzylpiperidine-4,4-dicarboxylate

C16H21NO4 — CID 162768511

IUPACdimethyl 2-benzylpiperidine-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCNC(Cc2ccccc2)C1
InChIInChI=1S/C16H21NO4/c1-20-14(18)16(15(19)21-2)8-9-17-13(11-16)10-12-6-4-3-5-7-12/h3-7,13,17H,8-11H2,1-2H3
InChIKeyJWEHZZLHMXAOJU-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.31
Rot. Bonds4

About dimethyl 2-benzylpiperidine-4,4-dicarboxylate

dimethyl 2-benzylpiperidine-4,4-dicarboxylate (PubChem CID 162768511) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is dimethyl 2-benzylpiperidine-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-benzylpiperidine-4,4-dicarboxylate
PubChem CID162768511
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namedimethyl 2-benzylpiperidine-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCNC(Cc2ccccc2)C1
InChIInChI=1S/C16H21NO4/c1-20-14(18)16(15(19)21-2)8-9-17-13(11-16)10-12-6-4-3-5-7-12/h3-7,13,17H,8-11H2,1-2H3
InChIKeyJWEHZZLHMXAOJU-UHFFFAOYSA-N
XLogP1.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-benzylpiperidine-4,4-dicarboxylate?
The IUPAC name of dimethyl 2-benzylpiperidine-4,4-dicarboxylate (CID 162768511) is dimethyl 2-benzylpiperidine-4,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-benzylpiperidine-4,4-dicarboxylate?
The canonical SMILES for dimethyl 2-benzylpiperidine-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)CCNC(Cc2ccccc2)C1.
What is the InChIKey of dimethyl 2-benzylpiperidine-4,4-dicarboxylate?
The InChIKey is JWEHZZLHMXAOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-20-14(18)16(15(19)21-2)8-9-17-13(11-16)10-12-6-4-3-5-7-12/h3-7,13,17H,8-11H2,1-2H3.
What are the key properties of dimethyl 2-benzylpiperidine-4,4-dicarboxylate?
dimethyl 2-benzylpiperidine-4,4-dicarboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-benzylpiperidine-4,4-dicarboxylate is sourced from PubChem (CID 162768511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).