1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate

C14H23NO5 — CID 137487133

IUPAC1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)[C@@H]1O
InChIInChI=1S/C14H23NO5/c1-6-7-9-8-15(13(18)20-14(2,3)4)10(11(9)16)12(17)19-5/h6,9-11,16H,1,7-8H2,2-5H3/t9-,10-,11+/m0/s1
InChIKeyMHMXKJMVFDJXFG-GARJFASQSA-N
MW285.34 g/mol
LogP1.33
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 137487133) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
PubChem CID137487133
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)[C@@H]1O
InChIInChI=1S/C14H23NO5/c1-6-7-9-8-15(13(18)20-14(2,3)4)10(11(9)16)12(17)19-5/h6,9-11,16H,1,7-8H2,2-5H3/t9-,10-,11+/m0/s1
InChIKeyMHMXKJMVFDJXFG-GARJFASQSA-N
XLogP1.33
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2S,3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate (CID 137487133) is 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate is C=CC[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)[C@@H]1O.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is MHMXKJMVFDJXFG-GARJFASQSA-N. The full InChI is InChI=1S/C14H23NO5/c1-6-7-9-8-15(13(18)20-14(2,3)4)10(11(9)16)12(17)19-5/h6,9-11,16H,1,7-8H2,2-5H3/t9-,10-,11+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 285.34 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 137487133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).