methyl (2S,3S)-1-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylate

C14H17NO4 — CID 90741077

IUPACmethyl (2S,3S)-1-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)[C@H](OC)C(=O)N1Cc1ccccc1
InChIInChI=1S/C14H17NO4/c1-14(13(17)19-3)11(18-2)12(16)15(14)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-,14+/m1/s1
InChIKeyAROJWTQSFIUWSP-RISCZKNCSA-N
MW263.29 g/mol
LogP0.98
Rot. Bonds4

About methyl (2S,3S)-1-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylate

methyl (2S,3S)-1-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylate (PubChem CID 90741077) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is methyl (2S,3S)-1-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-1-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylate
PubChem CID90741077
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namemethyl (2S,3S)-1-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)[C@H](OC)C(=O)N1Cc1ccccc1
InChIInChI=1S/C14H17NO4/c1-14(13(17)19-3)11(18-2)12(16)15(14)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-,14+/m1/s1
InChIKeyAROJWTQSFIUWSP-RISCZKNCSA-N
XLogP0.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 50.98
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-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-1-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylate (CID 90741077) is methyl (2S,3S)-1-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-1-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-1-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylate is COC(=O)[C@]1(C)[C@H](OC)C(=O)N1Cc1ccccc1.
What is the InChIKey of methyl (2S,3S)-1-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylate?
The InChIKey is AROJWTQSFIUWSP-RISCZKNCSA-N. The full InChI is InChI=1S/C14H17NO4/c1-14(13(17)19-3)11(18-2)12(16)15(14)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-,14+/m1/s1.
What are the key properties of methyl (2S,3S)-1-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylate?
methyl (2S,3S)-1-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylate has a molecular weight of 263.29 g/mol, XLogP of 0.98, 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-benzyl-3-methoxy-2-methyl-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 90741077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).