1-O-tert-butyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate

C14H23NO4 — CID 11231000

IUPAC1-O-tert-butyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@H]1CC[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-6-7-10-8-9-11(12(16)18-5)15(10)13(17)19-14(2,3)4/h6,10-11H,1,7-9H2,2-5H3/t10-,11-/m0/s1
InChIKeyVGDATZBYQWJPSE-QWRGUYRKSA-N
MW269.34 g/mol
LogP2.50
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 11231000) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
PubChem CID11231000
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@H]1CC[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-6-7-10-8-9-11(12(16)18-5)15(10)13(17)19-14(2,3)4/h6,10-11H,1,7-9H2,2-5H3/t10-,11-/m0/s1
InChIKeyVGDATZBYQWJPSE-QWRGUYRKSA-N
XLogP2.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl 2-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate
CID 15735985
O1-tert-butyl O2-methyl (2S,4R)-5-allyl-4-[tert-butyl(dimethyl)silyl]oxy-pyrrolidine-1,2-dicarboxylate
CID 51351576
(2s,3r)-N-(t-butyloxycarbonyl)-3-allylproline methyl ester
CID 10659599
O1-Tert-butyl O2-methyl (2S,5R)-5-vinylpyrrolidine-1,2-dicarboxylate
CID 11219034
ditert-butyl (2S,5S)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 11461094
Thiazol-2-ylidene
CID 16106790
7-O-tert-butyl 1-O-methyl 7-azabicyclo[2.2.1]hept-2-ene-1,7-dicarboxylate
CID 58415654
4-Allyl-4-fluoro-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 69470516
1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 91351621
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(2-fluoroethyl)pyrrolidine-1,2-dicarboxylate
CID 169560236
1-O-tert-butyl 2-O-methyl 5-(2-fluoroethyl)pyrrolidine-1,2-dicarboxylate
CID 176039075
(2S,5R/S)-5-Allyl-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid tert-butyl ester
CID 57558972

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate (CID 11231000) is 1-O-tert-butyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate is C=CC[C@H]1CC[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is VGDATZBYQWJPSE-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H23NO4/c1-6-7-10-8-9-11(12(16)18-5)15(10)13(17)19-14(2,3)4/h6,10-11H,1,7-9H2,2-5H3/t10-,11-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.50, 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-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11231000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).