1-O-tert-butyl 2-O-ethyl (2R,3Z)-2-methyl-3-(phenylselanylmethylidene)pyrrolidine-1,2-dicarboxylate

C20H27NO4Se — CID 154721668

IUPAC1-O-tert-butyl 2-O-ethyl (2R,3Z)-2-methyl-3-(phenylselanylmethylidene)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@]1(C)/C(=C\[Se]c2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO4Se/c1-6-24-17(22)20(5)15(14-26-16-10-8-7-9-11-16)12-13-21(20)18(23)25-19(2,3)4/h7-11,14H,6,12-13H2,1-5H3/b15-14-/t20-/m1/s1
InChIKeyPXBQYRVFCNDXEK-HMZRMUTASA-N
MW424.40 g/mol
LogP2.86
Rot. Bonds4

About 1-O-tert-butyl 2-O-ethyl (2R,3Z)-2-methyl-3-(phenylselanylmethylidene)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2R,3Z)-2-methyl-3-(phenylselanylmethylidene)pyrrolidine-1,2-dicarboxylate (PubChem CID 154721668) has the molecular formula C20H27NO4Se and a molecular weight of 424.40 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2R,3Z)-2-methyl-3-(phenylselanylmethylidene)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2R,3Z)-2-methyl-3-(phenylselanylmethylidene)pyrrolidine-1,2-dicarboxylate
PubChem CID154721668
Molecular FormulaC20H27NO4Se
Molecular Weight424.40 g/mol
Exact Mass425.11
IUPAC Name1-O-tert-butyl 2-O-ethyl (2R,3Z)-2-methyl-3-(phenylselanylmethylidene)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@]1(C)/C(=C\[Se]c2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO4Se/c1-6-24-17(22)20(5)15(14-26-16-10-8-7-9-11-16)12-13-21(20)18(23)25-19(2,3)4/h7-11,14H,6,12-13H2,1-5H3/b15-14-/t20-/m1/s1
InChIKeyPXBQYRVFCNDXEK-HMZRMUTASA-N
XLogP2.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-Dimethylethyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate
CID 7019799
1-Benzyl 2-tert-butyl pyrrolidine-1,2-dicarboxylate
CID 86085
1-(tert-butyl) 2-(3-phenylpropyl) (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 168301552
(S)-2-benzyl 1-tert-butyl pyrrolidine-1,2-dicarboxylate
CID 11472242
1-O-tert-butyl 2-O-ethyl (2S)-2-benzylpyrrolidine-1,2-dicarboxylate
CID 11484403
2-Benzyl 1-tert-butyl pyrrolidine-1,2-dicarboxylate
CID 13822745
2-O-benzyl 1-O-tert-butyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 91107926
1-O-tert-butyl 2-O-methyl (2S,4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate
CID 59166746
1-O-tert-butyl 2-O-methyl (2S)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate
CID 67555574
1-O-tert-butyl 2-O-methyl 4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate
CID 68540028
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate
CID 89693029
2-O-benzyl 1-O-tert-butyl (2R,4R)-4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate
CID 89693032

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,3Z)-2-methyl-3-(phenylselanylmethylidene)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,3Z)-2-methyl-3-(phenylselanylmethylidene)pyrrolidine-1,2-dicarboxylate (CID 154721668) is 1-O-tert-butyl 2-O-ethyl (2R,3Z)-2-methyl-3-(phenylselanylmethylidene)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2R,3Z)-2-methyl-3-(phenylselanylmethylidene)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2R,3Z)-2-methyl-3-(phenylselanylmethylidene)pyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@]1(C)/C(=C\[Se]c2ccccc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2R,3Z)-2-methyl-3-(phenylselanylmethylidene)pyrrolidine-1,2-dicarboxylate?
The InChIKey is PXBQYRVFCNDXEK-HMZRMUTASA-N. The full InChI is InChI=1S/C20H27NO4Se/c1-6-24-17(22)20(5)15(14-26-16-10-8-7-9-11-16)12-13-21(20)18(23)25-19(2,3)4/h7-11,14H,6,12-13H2,1-5H3/b15-14-/t20-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2R,3Z)-2-methyl-3-(phenylselanylmethylidene)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2R,3Z)-2-methyl-3-(phenylselanylmethylidene)pyrrolidine-1,2-dicarboxylate has a molecular weight of 424.40 g/mol, XLogP of 2.86, 4 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 (2R,3Z)-2-methyl-3-(phenylselanylmethylidene)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 154721668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).