ditert-butyl (2S,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate

C15H25NO5 — CID 15381579

IUPACditert-butyl (2S,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
SMILESC[C@@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C15H25NO5/c1-9-8-10(12(18)20-14(2,3)4)16(11(9)17)13(19)21-15(5,6)7/h9-10H,8H2,1-7H3/t9-,10+/m1/s1
InChIKeyDABCKYVCUIIEGB-ZJUUUORDSA-N
MW299.37 g/mol
LogP2.50
Rot. Bonds1

About ditert-butyl (2S,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate

ditert-butyl (2S,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 15381579) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is ditert-butyl (2S,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID15381579
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Nameditert-butyl (2S,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
SMILESC[C@@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C15H25NO5/c1-9-8-10(12(18)20-14(2,3)4)16(11(9)17)13(19)21-15(5,6)7/h9-10H,8H2,1-7H3/t9-,10+/m1/s1
InChIKeyDABCKYVCUIIEGB-ZJUUUORDSA-N
XLogP2.50
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate (CID 15381579) is ditert-butyl (2S,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate is C[C@@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of ditert-butyl (2S,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is DABCKYVCUIIEGB-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H25NO5/c1-9-8-10(12(18)20-14(2,3)4)16(11(9)17)13(19)21-15(5,6)7/h9-10H,8H2,1-7H3/t9-,10+/m1/s1.
What are the key properties of ditert-butyl (2S,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 299.37 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,4R)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 15381579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).