azetidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl azetidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-benzylazetidine-1,2-dicarboxylate;methyl azetidine-2-carboxylate;hydrochloride

C36H57ClN4O12 — CID 158010630

About azetidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl azetidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-benzylazetidine-1,2-dicarboxylate;methyl azetidine-2-carboxylate;hydrochloride

azetidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl azetidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-benzylazetidine-1,2-dicarboxylate;methyl azetidine-2-carboxylate;hydrochloride (PubChem CID 158010630) has the molecular formula C36H57ClN4O12 and a molecular weight of 773.32 g/mol. Its IUPAC name is azetidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl azetidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-benzylazetidine-1,2-dicarboxylate;methyl azetidine-2-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: azetidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl azetidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-benzylazetidine-1,2-dicarboxylate;methyl azetidine-2-carboxylate;hydrochloride
• PubChem CID: 158010630
• Molecular Formula: C36H57ClN4O12
• Molecular Weight: 773.32 g/mol
• Exact Mass: 772.37
• IUPAC Name: azetidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl azetidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-benzylazetidine-1,2-dicarboxylate;methyl azetidine-2-carboxylate;hydrochloride
• SMILES: COC(=O)C1(Cc2ccccc2)CCN1C(=O)OC(C)(C)C.COC(=O)C1CCN1.COC(=O)C1CCN1C(=O)OC(C)(C)C.Cl.O=C(O)C1CCN1
• InChI: InChI=1S/C17H23NO4.C10H17NO4.C5H9NO2.C4H7NO2.ClH/c1-16(2,3)22-15(20)18-11-10-17(18,14(19)21-4)12-13-8-6-5-7-9-13;1-10(2,3)15-9(13)11-6-5-7(11)8(12)14-4;1-8-5(7)4-2-3-6-4;6-4(7)3-1-2-5-3;/h5-9H,10-12H2,1-4H3;7H,5-6H2,1-4H3;4,6H,2-3H2,1H3;3,5H,1-2H2,(H,6,7);1H
• InChIKey: GPLMHXNWTBLSKI-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 199.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.32
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azetidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl azetidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-benzylazetidine-1,2-dicarboxylate;methyl azetidine-2-carboxylate;hydrochloride?

The IUPAC name of azetidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl azetidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-benzylazetidine-1,2-dicarboxylate;methyl azetidine-2-carboxylate;hydrochloride (CID 158010630) is azetidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl azetidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-benzylazetidine-1,2-dicarboxylate;methyl azetidine-2-carboxylate;hydrochloride.

What is the SMILES notation for azetidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl azetidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-benzylazetidine-1,2-dicarboxylate;methyl azetidine-2-carboxylate;hydrochloride?

The canonical SMILES for azetidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl azetidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-benzylazetidine-1,2-dicarboxylate;methyl azetidine-2-carboxylate;hydrochloride is COC(=O)C1(Cc2ccccc2)CCN1C(=O)OC(C)(C)C.COC(=O)C1CCN1.COC(=O)C1CCN1C(=O)OC(C)(C)C.Cl.O=C(O)C1CCN1.

What is the InChIKey of azetidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl azetidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-benzylazetidine-1,2-dicarboxylate;methyl azetidine-2-carboxylate;hydrochloride?

The InChIKey is GPLMHXNWTBLSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4.C10H17NO4.C5H9NO2.C4H7NO2.ClH/c1-16(2,3)22-15(20)18-11-10-17(18,14(19)21-4)12-13-8-6-5-7-9-13;1-10(2,3)15-9(13)11-6-5-7(11)8(12)14-4;1-8-5(7)4-2-3-6-4;6-4(7)3-1-2-5-3;/h5-9H,10-12H2,1-4H3;7H,5-6H2,1-4H3;4,6H,2-3H2,1H3;3,5H,1-2H2,(H,6,7);1H.

What are the key properties of azetidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl azetidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-benzylazetidine-1,2-dicarboxylate;methyl azetidine-2-carboxylate;hydrochloride?

azetidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl azetidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-benzylazetidine-1,2-dicarboxylate;methyl azetidine-2-carboxylate;hydrochloride has a molecular weight of 773.32 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for azetidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl azetidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 2-benzylazetidine-1,2-dicarboxylate;methyl azetidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 158010630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).