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

C16H25NO5 — CID 10852518

IUPACditert-butyl (2S,4E)-4-ethylidene-5-oxopyrrolidine-1,2-dicarboxylate
SMILESC/C=C1\C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C16H25NO5/c1-8-10-9-11(13(19)21-15(2,3)4)17(12(10)18)14(20)22-16(5,6)7/h8,11H,9H2,1-7H3/b10-8+/t11-/m0/s1
InChIKeySNRPBBVNGUXUGP-UQSGXBNBSA-N
MW311.38 g/mol
LogP2.81
Rot. Bonds1

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

ditert-butyl (2S,4E)-4-ethylidene-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 10852518) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is ditert-butyl (2S,4E)-4-ethylidene-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,4E)-4-ethylidene-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID10852518
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Nameditert-butyl (2S,4E)-4-ethylidene-5-oxopyrrolidine-1,2-dicarboxylate
SMILESC/C=C1\C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C16H25NO5/c1-8-10-9-11(13(19)21-15(2,3)4)17(12(10)18)14(20)22-16(5,6)7/h8,11H,9H2,1-7H3/b10-8+/t11-/m0/s1
InChIKeySNRPBBVNGUXUGP-UQSGXBNBSA-N
XLogP2.81
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4E)-4-ethylidene-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,4E)-4-ethylidene-5-oxopyrrolidine-1,2-dicarboxylate (CID 10852518) is ditert-butyl (2S,4E)-4-ethylidene-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,4E)-4-ethylidene-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,4E)-4-ethylidene-5-oxopyrrolidine-1,2-dicarboxylate is C/C=C1\C[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,4E)-4-ethylidene-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is SNRPBBVNGUXUGP-UQSGXBNBSA-N. The full InChI is InChI=1S/C16H25NO5/c1-8-10-9-11(13(19)21-15(2,3)4)17(12(10)18)14(20)22-16(5,6)7/h8,11H,9H2,1-7H3/b10-8+/t11-/m0/s1.
What are the key properties of ditert-butyl (2S,4E)-4-ethylidene-5-oxopyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S,4E)-4-ethylidene-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 311.38 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,4E)-4-ethylidene-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10852518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).