ditert-butyl 2-ethyl-5-oxopyrrolidine-1,2-dicarboxylate

C16H27NO5 — CID 90015693

IUPACditert-butyl 2-ethyl-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCCC1(C(=O)OC(C)(C)C)CCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO5/c1-8-16(12(19)21-14(2,3)4)10-9-11(18)17(16)13(20)22-15(5,6)7/h8-10H2,1-7H3
InChIKeyWDSZUGGEEYRURN-UHFFFAOYSA-N
MW313.39 g/mol
LogP3.03
Rot. Bonds2

About ditert-butyl 2-ethyl-5-oxopyrrolidine-1,2-dicarboxylate

ditert-butyl 2-ethyl-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 90015693) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is ditert-butyl 2-ethyl-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-ethyl-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID90015693
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Nameditert-butyl 2-ethyl-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCCC1(C(=O)OC(C)(C)C)CCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO5/c1-8-16(12(19)21-14(2,3)4)10-9-11(18)17(16)13(20)22-15(5,6)7/h8-10H2,1-7H3
InChIKeyWDSZUGGEEYRURN-UHFFFAOYSA-N
XLogP3.03
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-ethyl-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl 2-ethyl-5-oxopyrrolidine-1,2-dicarboxylate (CID 90015693) is ditert-butyl 2-ethyl-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-ethyl-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl 2-ethyl-5-oxopyrrolidine-1,2-dicarboxylate is CCC1(C(=O)OC(C)(C)C)CCC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-ethyl-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is WDSZUGGEEYRURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO5/c1-8-16(12(19)21-14(2,3)4)10-9-11(18)17(16)13(20)22-15(5,6)7/h8-10H2,1-7H3.
What are the key properties of ditert-butyl 2-ethyl-5-oxopyrrolidine-1,2-dicarboxylate?
ditert-butyl 2-ethyl-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 313.39 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-ethyl-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 90015693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).