1-O-tert-butyl 2-O-ethyl (2S)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate

C13H19NO5 — CID 15288512

IUPAC1-O-tert-butyl 2-O-ethyl (2S)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate
SMILESC=C1C[C@@H](C(=O)OCC)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C13H19NO5/c1-6-18-11(16)9-7-8(2)10(15)14(9)12(17)19-13(3,4)5/h9H,2,6-7H2,1,3-5H3/t9-/m0/s1
InChIKeyNGSIOTDHXWVALV-VIFPVBQESA-N
MW269.30 g/mol
LogP1.64
Rot. Bonds2

About 1-O-tert-butyl 2-O-ethyl (2S)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 15288512) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID15288512
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate
SMILESC=C1C[C@@H](C(=O)OCC)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C13H19NO5/c1-6-18-11(16)9-7-8(2)10(15)14(9)12(17)19-13(3,4)5/h9H,2,6-7H2,1,3-5H3/t9-/m0/s1
InChIKeyNGSIOTDHXWVALV-VIFPVBQESA-N
XLogP1.64
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.64
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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Related Compounds

ditert-butyl (2S)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate
CID 11254971
1-tert-butyl 2-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate
CID 15735985
1-(1,1-Dimethylethyl) 2-ethyl (2S)-5-oxo-1,2-pyrrolidinedicarboxylate
CID 5461186
dimethyl (4E)-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate
CID 25068404
1-Boc-D-Pyroglutamic acid ethyl ester
CID 820885
(2S,4R)-1-tert-butyl 2-ethyl 4-allyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 5287387
Carglumic Acid Impurity 7
CID 11011955
1-O-tert-butyl 2-O-methyl (2S,4E)-4-(cyanomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11055054
tert-butyl N-Boc-4-methylene-L-prolinate
CID 18665883
1-Tert-butyl 2-ethyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 3648390
1-O-tert-butyl 2-O-methyl (2R)-4-(fluoromethylidene)pyrrolidine-1,2-dicarboxylate
CID 172577558
ethyl N-methacryloyl-5-oxo-2-pyrrolidinecarboxylate
CID 11096270

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate (CID 15288512) is 1-O-tert-butyl 2-O-ethyl (2S)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate is C=C1C[C@@H](C(=O)OCC)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is NGSIOTDHXWVALV-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19NO5/c1-6-18-11(16)9-7-8(2)10(15)14(9)12(17)19-13(3,4)5/h9H,2,6-7H2,1,3-5H3/t9-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 269.30 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2S)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 15288512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).