1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(E)-3-tributylstannylprop-2-enyl]pyrrolidine-1,2-dicarboxylate

C27H49NO5Sn — CID 162402631

IUPAC1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(E)-3-tributylstannylprop-2-enyl]pyrrolidine-1,2-dicarboxylate
SMILESCCCC[Sn](/C=C/C[C@H]1C[C@H](C(=O)OCC)N(C(=O)OC(C)(C)C)C1=O)(CCCC)CCCC
InChIInChI=1S/C15H22NO5.3C4H9.Sn/c1-6-8-10-9-11(13(18)20-7-2)16(12(10)17)14(19)21-15(3,4)5;3*1-3-4-2;/h1,6,10-11H,7-9H2,2-5H3;3*1,3-4H2,2H3;/t10-,11+;;;;/m0..../s1
InChIKeyWHIKJBZCRCCYIA-OSNOYMCCSA-N
MW586.40 g/mol
LogP7.04
Rot. Bonds14

About 1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(E)-3-tributylstannylprop-2-enyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(E)-3-tributylstannylprop-2-enyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 162402631) has the molecular formula C27H49NO5Sn and a molecular weight of 586.40 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(E)-3-tributylstannylprop-2-enyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(E)-3-tributylstannylprop-2-enyl]pyrrolidine-1,2-dicarboxylate
PubChem CID162402631
Molecular FormulaC27H49NO5Sn
Molecular Weight586.40 g/mol
Exact Mass587.26
IUPAC Name1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(E)-3-tributylstannylprop-2-enyl]pyrrolidine-1,2-dicarboxylate
SMILESCCCC[Sn](/C=C/C[C@H]1C[C@H](C(=O)OCC)N(C(=O)OC(C)(C)C)C1=O)(CCCC)CCCC
InChIInChI=1S/C15H22NO5.3C4H9.Sn/c1-6-8-10-9-11(13(18)20-7-2)16(12(10)17)14(19)21-15(3,4)5;3*1-3-4-2;/h1,6,10-11H,7-9H2,2-5H3;3*1,3-4H2,2H3;/t10-,11+;;;;/m0..../s1
InChIKeyWHIKJBZCRCCYIA-OSNOYMCCSA-N
XLogP7.04
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.40
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(E)-3-tributylstannylprop-2-enyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(E)-3-tributylstannylprop-2-enyl]pyrrolidine-1,2-dicarboxylate (CID 162402631) is 1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(E)-3-tributylstannylprop-2-enyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(E)-3-tributylstannylprop-2-enyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(E)-3-tributylstannylprop-2-enyl]pyrrolidine-1,2-dicarboxylate is CCCC[Sn](/C=C/C[C@H]1C[C@H](C(=O)OCC)N(C(=O)OC(C)(C)C)C1=O)(CCCC)CCCC.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(E)-3-tributylstannylprop-2-enyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is WHIKJBZCRCCYIA-OSNOYMCCSA-N. The full InChI is InChI=1S/C15H22NO5.3C4H9.Sn/c1-6-8-10-9-11(13(18)20-7-2)16(12(10)17)14(19)21-15(3,4)5;3*1-3-4-2;/h1,6,10-11H,7-9H2,2-5H3;3*1,3-4H2,2H3;/t10-,11+;;;;/m0..../s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(E)-3-tributylstannylprop-2-enyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(E)-3-tributylstannylprop-2-enyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 586.40 g/mol, XLogP of 7.04, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(E)-3-tributylstannylprop-2-enyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 162402631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).