1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-1,2-dicarboxylate

C14H22FNO4 — CID 91351621

IUPAC1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CCC1(F)C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H22FNO4/c1-6-7-14(15)8-10(11(17)19-5)16(9-14)12(18)20-13(2,3)4/h6,10H,1,7-9H2,2-5H3/t10-,14?/m0/s1
InChIKeyPBCHNOUNBGWMEC-XLLULAGJSA-N
MW287.33 g/mol
LogP2.45
Rot. Bonds3

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

1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 91351621) has the molecular formula C14H22FNO4 and a molecular weight of 287.33 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
PubChem CID91351621
Molecular FormulaC14H22FNO4
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CCC1(F)C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H22FNO4/c1-6-7-14(15)8-10(11(17)19-5)16(9-14)12(18)20-13(2,3)4/h6,10H,1,7-9H2,2-5H3/t10-,14?/m0/s1
InChIKeyPBCHNOUNBGWMEC-XLLULAGJSA-N
XLogP2.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 52.45
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

Boc-(R)-alpha-allyl-Pro-OH
CID 2761958
1-tert-butyl 2-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate
CID 15735985
1-[(Tert-butoxy)carbonyl]-2-(prop-2-en-1-yl)pyrrolidine-2-carboxylic acid
CID 4607339
Boc-(S)-alpha-allyl-Pro-OH
CID 7145647
(2S,4R)-1-tert-butyl 2-ethyl 4-allyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 5287387
(2s,3s)-N-boc-3-allylproline
CID 10562963
(2s,3r)-N-(t-butyloxycarbonyl)-3-allylproline methyl ester
CID 10659599
methyl (2R)-1-formyl-2-prop-2-enylpyrrolidine-2-carboxylate
CID 10726589
O1-Tert-butyl O2-methyl (2S,5R)-5-vinylpyrrolidine-1,2-dicarboxylate
CID 11219034
1-O-tert-butyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 11231000
7-O-tert-butyl 1-O-methyl 7-azabicyclo[2.2.1]hept-2-ene-1,7-dicarboxylate
CID 58415654
(2S)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66922304

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-1,2-dicarboxylate (CID 91351621) is 1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-1,2-dicarboxylate is C=CCC1(F)C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is PBCHNOUNBGWMEC-XLLULAGJSA-N. The full InChI is InChI=1S/C14H22FNO4/c1-6-7-14(15)8-10(11(17)19-5)16(9-14)12(18)20-13(2,3)4/h6,10H,1,7-9H2,2-5H3/t10-,14?/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-prop-2-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 287.33 g/mol, XLogP of 2.45, 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)-4-fluoro-4-prop-2-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 91351621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).