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

C15H23NO5 — CID 11254971

IUPACditert-butyl (2S)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate
SMILESC=C1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C15H23NO5/c1-9-8-10(12(18)20-14(2,3)4)16(11(9)17)13(19)21-15(5,6)7/h10H,1,8H2,2-7H3/t10-/m0/s1
InChIKeyJWWRGCRTSGYSDU-JTQLQIEISA-N
MW297.35 g/mol
LogP2.42
Rot. Bonds1

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

ditert-butyl (2S)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 11254971) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is ditert-butyl (2S)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID11254971
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Nameditert-butyl (2S)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate
SMILESC=C1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C15H23NO5/c1-9-8-10(12(18)20-14(2,3)4)16(11(9)17)13(19)21-15(5,6)7/h10H,1,8H2,2-7H3/t10-/m0/s1
InChIKeyJWWRGCRTSGYSDU-JTQLQIEISA-N
XLogP2.42
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.42
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)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate (CID 11254971) is ditert-butyl (2S)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate is C=C1C[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)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is JWWRGCRTSGYSDU-JTQLQIEISA-N. The full InChI is InChI=1S/C15H23NO5/c1-9-8-10(12(18)20-14(2,3)4)16(11(9)17)13(19)21-15(5,6)7/h10H,1,8H2,2-7H3/t10-/m0/s1.
What are the key properties of ditert-butyl (2S)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 297.35 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11254971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).