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

C16H27NO5 — CID 11001500

IUPACditert-butyl (2S,4S)-4-ethyl-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC[C@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C16H27NO5/c1-8-10-9-11(13(19)21-15(2,3)4)17(12(10)18)14(20)22-16(5,6)7/h10-11H,8-9H2,1-7H3/t10-,11-/m0/s1
InChIKeyQXQJYRCQYWNYPF-QWRGUYRKSA-N
MW313.39 g/mol
LogP2.89
Rot. Bonds2

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

ditert-butyl (2S,4S)-4-ethyl-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 11001500) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is ditert-butyl (2S,4S)-4-ethyl-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,4S)-4-ethyl-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID11001500
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Nameditert-butyl (2S,4S)-4-ethyl-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCC[C@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C16H27NO5/c1-8-10-9-11(13(19)21-15(2,3)4)17(12(10)18)14(20)22-16(5,6)7/h10-11H,8-9H2,1-7H3/t10-,11-/m0/s1
InChIKeyQXQJYRCQYWNYPF-QWRGUYRKSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4S)-4-ethyl-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,4S)-4-ethyl-5-oxopyrrolidine-1,2-dicarboxylate (CID 11001500) is ditert-butyl (2S,4S)-4-ethyl-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,4S)-4-ethyl-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,4S)-4-ethyl-5-oxopyrrolidine-1,2-dicarboxylate is CC[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,4S)-4-ethyl-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is QXQJYRCQYWNYPF-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H27NO5/c1-8-10-9-11(13(19)21-15(2,3)4)17(12(10)18)14(20)22-16(5,6)7/h10-11H,8-9H2,1-7H3/t10-,11-/m0/s1.
What are the key properties of ditert-butyl (2S,4S)-4-ethyl-5-oxopyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S,4S)-4-ethyl-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 313.39 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,4S)-4-ethyl-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11001500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).