ditert-butyl 4-methylidenepyrrolidine-1,2-dicarboxylate

C15H25NO4 — CID 18967904

IUPACditert-butyl 4-methylidenepyrrolidine-1,2-dicarboxylate
SMILESC=C1CC(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H25NO4/c1-10-8-11(12(17)19-14(2,3)4)16(9-10)13(18)20-15(5,6)7/h11H,1,8-9H2,2-7H3
InChIKeyYGOWHMIOSLSPJC-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.89
Rot. Bonds1

About ditert-butyl 4-methylidenepyrrolidine-1,2-dicarboxylate

ditert-butyl 4-methylidenepyrrolidine-1,2-dicarboxylate (PubChem CID 18967904) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is ditert-butyl 4-methylidenepyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4-methylidenepyrrolidine-1,2-dicarboxylate
PubChem CID18967904
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Nameditert-butyl 4-methylidenepyrrolidine-1,2-dicarboxylate
SMILESC=C1CC(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H25NO4/c1-10-8-11(12(17)19-14(2,3)4)16(9-10)13(18)20-15(5,6)7/h11H,1,8-9H2,2-7H3
InChIKeyYGOWHMIOSLSPJC-UHFFFAOYSA-N
XLogP2.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-acetyl-4-methylidenepyrrolidine-1-carboxylate;ethane
CID 144773533
(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 42553065
tert-butyl 2-carbamoyl-4-methylidenepyrrolidine-1-carboxylate
CID 66629943
tert-butyl (2S)-2-(dihydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate
CID 146518510
1-O-tert-butyl 2-O-ethyl 5-methylidenepiperidine-1,2-dicarboxylate
CID 172763853
tert-butyl (2S)-2-(diazenylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate
CID 136621600
tert-butyl 2-methyl-5-methylidenepiperidine-1-carboxylate
CID 152995833
ditert-butyl (2R)-4-oxopiperidine-1,2-dicarboxylate
CID 118595373
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
tert-butyl (2R)-2-(2-tert-butylsilyloxypropan-2-yl)-4-methylidenepyrrolidine-1-carboxylate
CID 154115849
1-O-tert-butyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate;(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl (2S)-4-methylidenepyrrolidin-1-ium-2-carboxylate;molecular iodine;chloride;triiodide;hydroiodide
CID 159524131
tert-butyl (2R)-2-(3,5-dimethylphenyl)-4-methylidenepyrrolidine-1-carboxylate
CID 134940406

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-methylidenepyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl 4-methylidenepyrrolidine-1,2-dicarboxylate (CID 18967904) is ditert-butyl 4-methylidenepyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 4-methylidenepyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl 4-methylidenepyrrolidine-1,2-dicarboxylate is C=C1CC(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of ditert-butyl 4-methylidenepyrrolidine-1,2-dicarboxylate?
The InChIKey is YGOWHMIOSLSPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c1-10-8-11(12(17)19-14(2,3)4)16(9-10)13(18)20-15(5,6)7/h11H,1,8-9H2,2-7H3.
What are the key properties of ditert-butyl 4-methylidenepyrrolidine-1,2-dicarboxylate?
ditert-butyl 4-methylidenepyrrolidine-1,2-dicarboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-methylidenepyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 18967904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).