methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-2,3-dimethyl-4-oxoazetidine-2-carboxylate

C15H19NO4 — CID 56659916

IUPACmethyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-2,3-dimethyl-4-oxoazetidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)[C@H](C)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C15H19NO4/c1-10-13(17)16(15(10,2)14(18)20-4)9-11-5-7-12(19-3)8-6-11/h5-8,10H,9H2,1-4H3/t10-,15+/m1/s1
InChIKeyLUJGWJUQPYGLLB-BMIGLBTASA-N
MW277.32 g/mol
LogP1.61
Rot. Bonds4

About methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-2,3-dimethyl-4-oxoazetidine-2-carboxylate

methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-2,3-dimethyl-4-oxoazetidine-2-carboxylate (PubChem CID 56659916) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-2,3-dimethyl-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-2,3-dimethyl-4-oxoazetidine-2-carboxylate
PubChem CID56659916
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namemethyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-2,3-dimethyl-4-oxoazetidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)[C@H](C)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C15H19NO4/c1-10-13(17)16(15(10,2)14(18)20-4)9-11-5-7-12(19-3)8-6-11/h5-8,10H,9H2,1-4H3/t10-,15+/m1/s1
InChIKeyLUJGWJUQPYGLLB-BMIGLBTASA-N
XLogP1.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-2,3-dimethyl-4-oxoazetidine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-2,3-dimethyl-4-oxoazetidine-2-carboxylate (CID 56659916) is methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-2,3-dimethyl-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-2,3-dimethyl-4-oxoazetidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-2,3-dimethyl-4-oxoazetidine-2-carboxylate is COC(=O)[C@]1(C)[C@H](C)C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-2,3-dimethyl-4-oxoazetidine-2-carboxylate?
The InChIKey is LUJGWJUQPYGLLB-BMIGLBTASA-N. The full InChI is InChI=1S/C15H19NO4/c1-10-13(17)16(15(10,2)14(18)20-4)9-11-5-7-12(19-3)8-6-11/h5-8,10H,9H2,1-4H3/t10-,15+/m1/s1.
What are the key properties of methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-2,3-dimethyl-4-oxoazetidine-2-carboxylate?
methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-2,3-dimethyl-4-oxoazetidine-2-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-1-[(4-methoxyphenyl)methyl]-2,3-dimethyl-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 56659916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).