methyl 1-benzyl-3-(chloromethyl)azetidine-3-carboxylate

C13H16ClNO2 — CID 131173229

IUPACmethyl 1-benzyl-3-(chloromethyl)azetidine-3-carboxylate
SMILESCOC(=O)C1(CCl)CN(Cc2ccccc2)C1
InChIInChI=1S/C13H16ClNO2/c1-17-12(16)13(8-14)9-15(10-13)7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyQBKSVOVZGRLOSR-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.90
Rot. Bonds4

About methyl 1-benzyl-3-(chloromethyl)azetidine-3-carboxylate

methyl 1-benzyl-3-(chloromethyl)azetidine-3-carboxylate (PubChem CID 131173229) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is methyl 1-benzyl-3-(chloromethyl)azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-3-(chloromethyl)azetidine-3-carboxylate
PubChem CID131173229
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Namemethyl 1-benzyl-3-(chloromethyl)azetidine-3-carboxylate
SMILESCOC(=O)C1(CCl)CN(Cc2ccccc2)C1
InChIInChI=1S/C13H16ClNO2/c1-17-12(16)13(8-14)9-15(10-13)7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyQBKSVOVZGRLOSR-UHFFFAOYSA-N
XLogP1.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-3-(chloromethyl)azetidine-3-carboxylate?
The IUPAC name of methyl 1-benzyl-3-(chloromethyl)azetidine-3-carboxylate (CID 131173229) is methyl 1-benzyl-3-(chloromethyl)azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-3-(chloromethyl)azetidine-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-3-(chloromethyl)azetidine-3-carboxylate is COC(=O)C1(CCl)CN(Cc2ccccc2)C1.
What is the InChIKey of methyl 1-benzyl-3-(chloromethyl)azetidine-3-carboxylate?
The InChIKey is QBKSVOVZGRLOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-17-12(16)13(8-14)9-15(10-13)7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3.
What are the key properties of methyl 1-benzyl-3-(chloromethyl)azetidine-3-carboxylate?
methyl 1-benzyl-3-(chloromethyl)azetidine-3-carboxylate has a molecular weight of 253.73 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-3-(chloromethyl)azetidine-3-carboxylate is sourced from PubChem (CID 131173229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).