ditert-butyl 2,4,4-trimethyl-5-oxopyrrolidine-1,2-dicarboxylate

C17H29NO5 — CID 67262016

IUPACditert-butyl 2,4,4-trimethyl-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(C)(C)CC1(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO5/c1-14(2,3)22-12(20)17(9)10-16(7,8)11(19)18(17)13(21)23-15(4,5)6/h10H2,1-9H3
InChIKeyKQLREVQUXRNKJV-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.28
Rot. Bonds1

About ditert-butyl 2,4,4-trimethyl-5-oxopyrrolidine-1,2-dicarboxylate

ditert-butyl 2,4,4-trimethyl-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 67262016) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is ditert-butyl 2,4,4-trimethyl-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2,4,4-trimethyl-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID67262016
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Nameditert-butyl 2,4,4-trimethyl-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(C)(C)CC1(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO5/c1-14(2,3)22-12(20)17(9)10-16(7,8)11(19)18(17)13(21)23-15(4,5)6/h10H2,1-9H3
InChIKeyKQLREVQUXRNKJV-UHFFFAOYSA-N
XLogP3.28
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2,4,4-trimethyl-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl 2,4,4-trimethyl-5-oxopyrrolidine-1,2-dicarboxylate (CID 67262016) is ditert-butyl 2,4,4-trimethyl-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 2,4,4-trimethyl-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl 2,4,4-trimethyl-5-oxopyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C(=O)C(C)(C)CC1(C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2,4,4-trimethyl-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is KQLREVQUXRNKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO5/c1-14(2,3)22-12(20)17(9)10-16(7,8)11(19)18(17)13(21)23-15(4,5)6/h10H2,1-9H3.
What are the key properties of ditert-butyl 2,4,4-trimethyl-5-oxopyrrolidine-1,2-dicarboxylate?
ditert-butyl 2,4,4-trimethyl-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 327.42 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2,4,4-trimethyl-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 67262016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).