1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate

C16H27NO4 — CID 134969922

IUPAC1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC[C@@H](C=C(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-7-20-14(18)13-9-8-12(10-11(2)3)17(13)15(19)21-16(4,5)6/h10,12-13H,7-9H2,1-6H3/t12-,13-/m0/s1
InChIKeyHNDJXEOXWBGLAN-STQMWFEESA-N
MW297.40 g/mol
LogP3.28
Rot. Bonds3

About 1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 134969922) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate
PubChem CID134969922
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1CC[C@@H](C=C(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-7-20-14(18)13-9-8-12(10-11(2)3)17(13)15(19)21-16(4,5)6/h10,12-13H,7-9H2,1-6H3/t12-,13-/m0/s1
InChIKeyHNDJXEOXWBGLAN-STQMWFEESA-N
XLogP3.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.28
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,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate (CID 134969922) is 1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1CC[C@@H](C=C(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is HNDJXEOXWBGLAN-STQMWFEESA-N. The full InChI is InChI=1S/C16H27NO4/c1-7-20-14(18)13-9-8-12(10-11(2)3)17(13)15(19)21-16(4,5)6/h10,12-13H,7-9H2,1-6H3/t12-,13-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 297.40 g/mol, XLogP of 3.28, 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,5S)-5-(2-methylprop-1-enyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 134969922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).