dimethyl 1-benzyl-3-methylidenepiperidine-2,2-dicarboxylate

C17H21NO4 — CID 102473910

IUPACdimethyl 1-benzyl-3-methylidenepiperidine-2,2-dicarboxylate
SMILESC=C1CCCN(Cc2ccccc2)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H21NO4/c1-13-8-7-11-18(12-14-9-5-4-6-10-14)17(13,15(19)21-2)16(20)22-3/h4-6,9-10H,1,7-8,11-12H2,2-3H3
InChIKeyQTFFYWNSQMQMQO-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.92
Rot. Bonds4

About dimethyl 1-benzyl-3-methylidenepiperidine-2,2-dicarboxylate

dimethyl 1-benzyl-3-methylidenepiperidine-2,2-dicarboxylate (PubChem CID 102473910) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is dimethyl 1-benzyl-3-methylidenepiperidine-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-benzyl-3-methylidenepiperidine-2,2-dicarboxylate
PubChem CID102473910
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namedimethyl 1-benzyl-3-methylidenepiperidine-2,2-dicarboxylate
SMILESC=C1CCCN(Cc2ccccc2)C1(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H21NO4/c1-13-8-7-11-18(12-14-9-5-4-6-10-14)17(13,15(19)21-2)16(20)22-3/h4-6,9-10H,1,7-8,11-12H2,2-3H3
InChIKeyQTFFYWNSQMQMQO-UHFFFAOYSA-N
XLogP1.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 1-benzyl-3-methylidenepyrrolidine-2,2-dicarboxylate
CID 102257993
methyl 1-benzyl-2-methylaziridine-2-carboxylate
CID 15098328
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl (2S)-1-benzyl-2-(3-methoxy-3-oxopropyl)azetidine-2-carboxylate
CID 97294956
dimethyl (2R,5R)-1-benzyl-2,5-dimethylpyrrolidine-2,5-dicarboxylate
CID 10494793
1-benzyl-3-hydroxypiperidine-3-carboxylic acid;methane;methyl 1-benzyl-3-hydroxypiperidine-3-carboxylate
CID 158643685
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
methyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044632
1-[[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl]-3-methoxyurea
CID 99703649
methyl 1-(4-benzylpiperazin-1-yl)cyclopropane-1-carboxylate
CID 164519909
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582
1-benzyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83070927

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-benzyl-3-methylidenepiperidine-2,2-dicarboxylate?
The IUPAC name of dimethyl 1-benzyl-3-methylidenepiperidine-2,2-dicarboxylate (CID 102473910) is dimethyl 1-benzyl-3-methylidenepiperidine-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 1-benzyl-3-methylidenepiperidine-2,2-dicarboxylate?
The canonical SMILES for dimethyl 1-benzyl-3-methylidenepiperidine-2,2-dicarboxylate is C=C1CCCN(Cc2ccccc2)C1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 1-benzyl-3-methylidenepiperidine-2,2-dicarboxylate?
The InChIKey is QTFFYWNSQMQMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-13-8-7-11-18(12-14-9-5-4-6-10-14)17(13,15(19)21-2)16(20)22-3/h4-6,9-10H,1,7-8,11-12H2,2-3H3.
What are the key properties of dimethyl 1-benzyl-3-methylidenepiperidine-2,2-dicarboxylate?
dimethyl 1-benzyl-3-methylidenepiperidine-2,2-dicarboxylate has a molecular weight of 303.36 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-benzyl-3-methylidenepiperidine-2,2-dicarboxylate is sourced from PubChem (CID 102473910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).