1-O-tert-butyl 2-O-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate

C14H23NO4 — CID 155720662

IUPAC1-O-tert-butyl 2-O-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate
SMILESCC=CC1(C(=O)OC)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-6-8-14(11(16)18-5)9-7-10-15(14)12(17)19-13(2,3)4/h6,8H,7,9-10H2,1-5H3
InChIKeyLEADIIHOMMIQEZ-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.51
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 155720662) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate
PubChem CID155720662
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name1-O-tert-butyl 2-O-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate
SMILESCC=CC1(C(=O)OC)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-6-8-14(11(16)18-5)9-7-10-15(14)12(17)19-13(2,3)4/h6,8H,7,9-10H2,1-5H3
InChIKeyLEADIIHOMMIQEZ-UHFFFAOYSA-N
XLogP2.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.51
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-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate (CID 155720662) is 1-O-tert-butyl 2-O-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate is CC=CC1(C(=O)OC)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is LEADIIHOMMIQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-6-8-14(11(16)18-5)9-7-10-15(14)12(17)19-13(2,3)4/h6,8H,7,9-10H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.51, 2 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-methyl 2-prop-1-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 155720662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).