dipropan-2-yl 3-benzyldiazetidine-1,2-dicarboxylate

C17H24N2O4 — CID 101404579

IUPACdipropan-2-yl 3-benzyldiazetidine-1,2-dicarboxylate
SMILESCC(C)OC(=O)N1CC(Cc2ccccc2)N1C(=O)OC(C)C
InChIInChI=1S/C17H24N2O4/c1-12(2)22-16(20)18-11-15(10-14-8-6-5-7-9-14)19(18)17(21)23-13(3)4/h5-9,12-13,15H,10-11H2,1-4H3
InChIKeyPIOYKDFENNCQOQ-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.22
Rot. Bonds4

About dipropan-2-yl 3-benzyldiazetidine-1,2-dicarboxylate

dipropan-2-yl 3-benzyldiazetidine-1,2-dicarboxylate (PubChem CID 101404579) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is dipropan-2-yl 3-benzyldiazetidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 3-benzyldiazetidine-1,2-dicarboxylate
PubChem CID101404579
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Namedipropan-2-yl 3-benzyldiazetidine-1,2-dicarboxylate
SMILESCC(C)OC(=O)N1CC(Cc2ccccc2)N1C(=O)OC(C)C
InChIInChI=1S/C17H24N2O4/c1-12(2)22-16(20)18-11-15(10-14-8-6-5-7-9-14)19(18)17(21)23-13(3)4/h5-9,12-13,15H,10-11H2,1-4H3
InChIKeyPIOYKDFENNCQOQ-UHFFFAOYSA-N
XLogP3.22
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 3-benzyldiazetidine-1,2-dicarboxylate?
The IUPAC name of dipropan-2-yl 3-benzyldiazetidine-1,2-dicarboxylate (CID 101404579) is dipropan-2-yl 3-benzyldiazetidine-1,2-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 3-benzyldiazetidine-1,2-dicarboxylate?
The canonical SMILES for dipropan-2-yl 3-benzyldiazetidine-1,2-dicarboxylate is CC(C)OC(=O)N1CC(Cc2ccccc2)N1C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 3-benzyldiazetidine-1,2-dicarboxylate?
The InChIKey is PIOYKDFENNCQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-12(2)22-16(20)18-11-15(10-14-8-6-5-7-9-14)19(18)17(21)23-13(3)4/h5-9,12-13,15H,10-11H2,1-4H3.
What are the key properties of dipropan-2-yl 3-benzyldiazetidine-1,2-dicarboxylate?
dipropan-2-yl 3-benzyldiazetidine-1,2-dicarboxylate has a molecular weight of 320.39 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 3-benzyldiazetidine-1,2-dicarboxylate is sourced from PubChem (CID 101404579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).