dimethyl 1-benzylazetidine-2,2-dicarboxylate

C14H17NO4 — CID 146148459

IUPACdimethyl 1-benzylazetidine-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCN1Cc1ccccc1
InChIInChI=1S/C14H17NO4/c1-18-12(16)14(13(17)19-2)8-9-15(14)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyNTIBJYMYEBRMHZ-UHFFFAOYSA-N
MW263.29 g/mol
LogP0.98
Rot. Bonds4

About dimethyl 1-benzylazetidine-2,2-dicarboxylate

dimethyl 1-benzylazetidine-2,2-dicarboxylate (PubChem CID 146148459) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is dimethyl 1-benzylazetidine-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-benzylazetidine-2,2-dicarboxylate
PubChem CID146148459
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namedimethyl 1-benzylazetidine-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCN1Cc1ccccc1
InChIInChI=1S/C14H17NO4/c1-18-12(16)14(13(17)19-2)8-9-15(14)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyNTIBJYMYEBRMHZ-UHFFFAOYSA-N
XLogP0.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 50.98
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-benzylazetidine-2,2-dicarboxylate?
The IUPAC name of dimethyl 1-benzylazetidine-2,2-dicarboxylate (CID 146148459) is dimethyl 1-benzylazetidine-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 1-benzylazetidine-2,2-dicarboxylate?
The canonical SMILES for dimethyl 1-benzylazetidine-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CCN1Cc1ccccc1.
What is the InChIKey of dimethyl 1-benzylazetidine-2,2-dicarboxylate?
The InChIKey is NTIBJYMYEBRMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-18-12(16)14(13(17)19-2)8-9-15(14)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3.
What are the key properties of dimethyl 1-benzylazetidine-2,2-dicarboxylate?
dimethyl 1-benzylazetidine-2,2-dicarboxylate has a molecular weight of 263.29 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-benzylazetidine-2,2-dicarboxylate is sourced from PubChem (CID 146148459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).