1-O-tert-butyl 2-O-ethyl (2S)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate

C15H25NO4 — CID 70177909

IUPAC1-O-tert-butyl 2-O-ethyl (2S)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate
SMILESC=C(C)C1C[C@@H](C(=O)OCC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H25NO4/c1-7-19-13(17)12-8-11(10(2)3)9-16(12)14(18)20-15(4,5)6/h11-12H,2,7-9H2,1,3-6H3/t11?,12-/m0/s1
InChIKeyCQRAQOQUQCQFJW-KIYNQFGBSA-N
MW283.37 g/mol
LogP2.75
Rot. Bonds3

About 1-O-tert-butyl 2-O-ethyl (2S)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate (PubChem CID 70177909) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate
PubChem CID70177909
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate
SMILESC=C(C)C1C[C@@H](C(=O)OCC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H25NO4/c1-7-19-13(17)12-8-11(10(2)3)9-16(12)14(18)20-15(4,5)6/h11-12H,2,7-9H2,1,3-6H3/t11?,12-/m0/s1
InChIKeyCQRAQOQUQCQFJW-KIYNQFGBSA-N
XLogP2.75
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 ≤ 52.75
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-ethyl (2S)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate (CID 70177909) is 1-O-tert-butyl 2-O-ethyl (2S)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate is C=C(C)C1C[C@@H](C(=O)OCC)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate?
The InChIKey is CQRAQOQUQCQFJW-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H25NO4/c1-7-19-13(17)12-8-11(10(2)3)9-16(12)14(18)20-15(4,5)6/h11-12H,2,7-9H2,1,3-6H3/t11?,12-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.75, 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-ethyl (2S)-4-prop-1-en-2-ylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 70177909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).