dimethyl (3R)-3-(2-methylpropyl)-4-oxo-3-phenyldiazetidine-1,2-dicarboxylate

C16H20N2O5 — CID 24856226

IUPACdimethyl (3R)-3-(2-methylpropyl)-4-oxo-3-phenyldiazetidine-1,2-dicarboxylate
SMILESCOC(=O)N1C(=O)[C@@](CC(C)C)(c2ccccc2)N1C(=O)OC
InChIInChI=1S/C16H20N2O5/c1-11(2)10-16(12-8-6-5-7-9-12)13(19)17(14(20)22-3)18(16)15(21)23-4/h5-9,11H,10H2,1-4H3/t16-/m1/s1
InChIKeyPCIUZCZLNGIZPT-MRXNPFEDSA-N
MW320.35 g/mol
LogP2.52
Rot. Bonds3

About dimethyl (3R)-3-(2-methylpropyl)-4-oxo-3-phenyldiazetidine-1,2-dicarboxylate

dimethyl (3R)-3-(2-methylpropyl)-4-oxo-3-phenyldiazetidine-1,2-dicarboxylate (PubChem CID 24856226) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is dimethyl (3R)-3-(2-methylpropyl)-4-oxo-3-phenyldiazetidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R)-3-(2-methylpropyl)-4-oxo-3-phenyldiazetidine-1,2-dicarboxylate
PubChem CID24856226
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Namedimethyl (3R)-3-(2-methylpropyl)-4-oxo-3-phenyldiazetidine-1,2-dicarboxylate
SMILESCOC(=O)N1C(=O)[C@@](CC(C)C)(c2ccccc2)N1C(=O)OC
InChIInChI=1S/C16H20N2O5/c1-11(2)10-16(12-8-6-5-7-9-12)13(19)17(14(20)22-3)18(16)15(21)23-4/h5-9,11H,10H2,1-4H3/t16-/m1/s1
InChIKeyPCIUZCZLNGIZPT-MRXNPFEDSA-N
XLogP2.52
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3R)-3-(2-methylpropyl)-4-oxo-3-phenyldiazetidine-1,2-dicarboxylate?
The IUPAC name of dimethyl (3R)-3-(2-methylpropyl)-4-oxo-3-phenyldiazetidine-1,2-dicarboxylate (CID 24856226) is dimethyl (3R)-3-(2-methylpropyl)-4-oxo-3-phenyldiazetidine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (3R)-3-(2-methylpropyl)-4-oxo-3-phenyldiazetidine-1,2-dicarboxylate?
The canonical SMILES for dimethyl (3R)-3-(2-methylpropyl)-4-oxo-3-phenyldiazetidine-1,2-dicarboxylate is COC(=O)N1C(=O)[C@@](CC(C)C)(c2ccccc2)N1C(=O)OC.
What is the InChIKey of dimethyl (3R)-3-(2-methylpropyl)-4-oxo-3-phenyldiazetidine-1,2-dicarboxylate?
The InChIKey is PCIUZCZLNGIZPT-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-11(2)10-16(12-8-6-5-7-9-12)13(19)17(14(20)22-3)18(16)15(21)23-4/h5-9,11H,10H2,1-4H3/t16-/m1/s1.
What are the key properties of dimethyl (3R)-3-(2-methylpropyl)-4-oxo-3-phenyldiazetidine-1,2-dicarboxylate?
dimethyl (3R)-3-(2-methylpropyl)-4-oxo-3-phenyldiazetidine-1,2-dicarboxylate has a molecular weight of 320.35 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R)-3-(2-methylpropyl)-4-oxo-3-phenyldiazetidine-1,2-dicarboxylate is sourced from PubChem (CID 24856226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).