methyl 1-(1,3-benzodioxol-5-yl)azetidine-2-carboxylate

C12H13NO4 — CID 112581145

IUPACmethyl 1-(1,3-benzodioxol-5-yl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1c1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO4/c1-15-12(14)9-4-5-13(9)8-2-3-10-11(6-8)17-7-16-10/h2-3,6,9H,4-5,7H2,1H3
InChIKeyDRBYZPJCSHNXFL-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.17
Rot. Bonds2

About methyl 1-(1,3-benzodioxol-5-yl)azetidine-2-carboxylate

methyl 1-(1,3-benzodioxol-5-yl)azetidine-2-carboxylate (PubChem CID 112581145) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 1-(1,3-benzodioxol-5-yl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,3-benzodioxol-5-yl)azetidine-2-carboxylate
PubChem CID112581145
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl 1-(1,3-benzodioxol-5-yl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1c1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO4/c1-15-12(14)9-4-5-13(9)8-2-3-10-11(6-8)17-7-16-10/h2-3,6,9H,4-5,7H2,1H3
InChIKeyDRBYZPJCSHNXFL-UHFFFAOYSA-N
XLogP1.17
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(3,4-dichlorophenyl)azetidine-2-carboxylate
CID 112581074
methyl 1-(3-bromo-4-methylphenyl)azetidine-2-carboxylate
CID 112581474
methyl 1-(4-bromo-3-fluorophenyl)azetidine-2-carboxylate
CID 112581507
methyl 1-(3-acetamidophenyl)azetidine-2-carboxylate
CID 112581140
methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate
CID 139239851
1-(1,3-benzodioxol-5-yl)-N,2,3-trimethylpiperidin-4-amine
CID 79396771
1-(1,3-benzodioxol-5-yl)piperidine-4-carboxylic acid
CID 59023367
2-[1-(1,3-benzodioxol-5-yl)pyrrolidin-2-yl]acetic acid
CID 82383161
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrrolidine-3-carboxylic acid
CID 117022290
methyl 1-(2-benzylphenyl)azetidine-2-carboxylate
CID 115937751
methyl N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]carbamate
CID 110821565
methyl 1-(2,4,5-trichlorophenyl)azetidine-2-carboxylate
CID 112581117

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,3-benzodioxol-5-yl)azetidine-2-carboxylate?
The IUPAC name of methyl 1-(1,3-benzodioxol-5-yl)azetidine-2-carboxylate (CID 112581145) is methyl 1-(1,3-benzodioxol-5-yl)azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-(1,3-benzodioxol-5-yl)azetidine-2-carboxylate?
The canonical SMILES for methyl 1-(1,3-benzodioxol-5-yl)azetidine-2-carboxylate is COC(=O)C1CCN1c1ccc2c(c1)OCO2.
What is the InChIKey of methyl 1-(1,3-benzodioxol-5-yl)azetidine-2-carboxylate?
The InChIKey is DRBYZPJCSHNXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-15-12(14)9-4-5-13(9)8-2-3-10-11(6-8)17-7-16-10/h2-3,6,9H,4-5,7H2,1H3.
What are the key properties of methyl 1-(1,3-benzodioxol-5-yl)azetidine-2-carboxylate?
methyl 1-(1,3-benzodioxol-5-yl)azetidine-2-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,3-benzodioxol-5-yl)azetidine-2-carboxylate is sourced from PubChem (CID 112581145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).