3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate

C13H14NO4- — CID 91666202

IUPAC3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate
SMILESCC1(C(=O)[O-])CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C13H15NO4/c1-13(11(15)16)8-14(9-13)12(17)18-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,16)/p-1
InChIKeyYLHQFJUQCHLXKT-UHFFFAOYSA-M
MW248.26 g/mol
LogP0.40
Rot. Bonds3

About 3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate

3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate (PubChem CID 91666202) has the molecular formula C13H14NO4- and a molecular weight of 248.26 g/mol. Its IUPAC name is 3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate.

Molecular Properties

Compound Name3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate
PubChem CID91666202
Molecular FormulaC13H14NO4-
Molecular Weight248.26 g/mol
Exact Mass248.09
IUPAC Name3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate
SMILESCC1(C(=O)[O-])CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C13H15NO4/c1-13(11(15)16)8-14(9-13)12(17)18-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,16)/p-1
InChIKeyYLHQFJUQCHLXKT-UHFFFAOYSA-M
XLogP0.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylate
CID 134129406
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
benzyl 3-ethoxy-3-methylazetidine-1-carboxylate
CID 130804628
3-phenyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 118998171
1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate
CID 97294876
benzyl 3-methyl-3-methylsulfonyloxyazetidine-1-carboxylate
CID 71304130
benzyl 3-methyl-3-(methylsulfinylmethyl)azetidine-1-carboxylate
CID 167741929
benzyl (3S,4S)-3-hydroxy-4-(methoxyamino)-3,4-dimethylpyrrolidine-1-carboxylate
CID 10756208
3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 68530600
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 91090343
benzyl 5,5-dimethyl-1,3-thiazolidine-3-carboxylate
CID 174934341

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate?
The IUPAC name of 3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate (CID 91666202) is 3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate.
What is the SMILES notation for 3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate?
The canonical SMILES for 3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate is CC1(C(=O)[O-])CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate?
The InChIKey is YLHQFJUQCHLXKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15NO4/c1-13(11(15)16)8-14(9-13)12(17)18-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,16)/p-1.
What are the key properties of 3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate?
3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate has a molecular weight of 248.26 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate is sourced from PubChem (CID 91666202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).