tert-butyl (2S)-2-(dimethylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate

C13H22N2O3 — CID 15297969

IUPACtert-butyl (2S)-2-(dimethylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate
SMILESC=C1C[C@@H](C(=O)N(C)C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H22N2O3/c1-9-7-10(11(16)14(5)6)15(8-9)12(17)18-13(2,3)4/h10H,1,7-8H2,2-6H3/t10-/m0/s1
InChIKeyNITBHAXBFHJEDK-JTQLQIEISA-N
MW254.33 g/mol
LogP1.64
Rot. Bonds1

About tert-butyl (2S)-2-(dimethylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate

tert-butyl (2S)-2-(dimethylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate (PubChem CID 15297969) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-(dimethylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(dimethylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate
PubChem CID15297969
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nametert-butyl (2S)-2-(dimethylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate
SMILESC=C1C[C@@H](C(=O)N(C)C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H22N2O3/c1-9-7-10(11(16)14(5)6)15(8-9)12(17)18-13(2,3)4/h10H,1,7-8H2,2-6H3/t10-/m0/s1
InChIKeyNITBHAXBFHJEDK-JTQLQIEISA-N
XLogP1.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(dimethylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(dimethylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate (CID 15297969) is tert-butyl (2S)-2-(dimethylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(dimethylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(dimethylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate is C=C1C[C@@H](C(=O)N(C)C)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-2-(dimethylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate?
The InChIKey is NITBHAXBFHJEDK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22N2O3/c1-9-7-10(11(16)14(5)6)15(8-9)12(17)18-13(2,3)4/h10H,1,7-8H2,2-6H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(dimethylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(dimethylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(dimethylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate is sourced from PubChem (CID 15297969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).