1-O-tert-butyl 2-O-(3-methylbut-2-enyl) (2S)-pyrrolidine-1,2-dicarboxylate

C15H25NO4 — CID 134974079

IUPAC1-O-tert-butyl 2-O-(3-methylbut-2-enyl) (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)=CCOC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4/c1-11(2)8-10-19-13(17)12-7-6-9-16(12)14(18)20-15(3,4)5/h8,12H,6-7,9-10H2,1-5H3/t12-/m0/s1
InChIKeyHOLJQLCLWVSNAU-LBPRGKRZSA-N
MW283.37 g/mol
LogP2.90
Rot. Bonds3

About 1-O-tert-butyl 2-O-(3-methylbut-2-enyl) (2S)-pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-(3-methylbut-2-enyl) (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 134974079) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(3-methylbut-2-enyl) (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-(3-methylbut-2-enyl) (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID134974079
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name1-O-tert-butyl 2-O-(3-methylbut-2-enyl) (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)=CCOC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4/c1-11(2)8-10-19-13(17)12-7-6-9-16(12)14(18)20-15(3,4)5/h8,12H,6-7,9-10H2,1-5H3/t12-/m0/s1
InChIKeyHOLJQLCLWVSNAU-LBPRGKRZSA-N
XLogP2.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-O-tert-butyl 2-O-(3-methylbut-2-enyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-(3-methylbut-2-enyl) (2S)-pyrrolidine-1,2-dicarboxylate (CID 134974079) is 1-O-tert-butyl 2-O-(3-methylbut-2-enyl) (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-(3-methylbut-2-enyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-(3-methylbut-2-enyl) (2S)-pyrrolidine-1,2-dicarboxylate is CC(C)=CCOC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-(3-methylbut-2-enyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is HOLJQLCLWVSNAU-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H25NO4/c1-11(2)8-10-19-13(17)12-7-6-9-16(12)14(18)20-15(3,4)5/h8,12H,6-7,9-10H2,1-5H3/t12-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-(3-methylbut-2-enyl) (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-(3-methylbut-2-enyl) (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-(3-methylbut-2-enyl) (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 134974079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).