1-O-tert-butyl 2-O-methyl 4-but-2-enylpyrrolidine-1,2-dicarboxylate

C15H25NO4 — CID 69470518

IUPAC1-O-tert-butyl 2-O-methyl 4-but-2-enylpyrrolidine-1,2-dicarboxylate
SMILESCC=CCC1CC(C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H25NO4/c1-6-7-8-11-9-12(13(17)19-5)16(10-11)14(18)20-15(2,3)4/h6-7,11-12H,8-10H2,1-5H3
InChIKeyLLFQAQZNOJIAGN-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.75
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl 4-but-2-enylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-but-2-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 69470518) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-but-2-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-but-2-enylpyrrolidine-1,2-dicarboxylate
PubChem CID69470518
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name1-O-tert-butyl 2-O-methyl 4-but-2-enylpyrrolidine-1,2-dicarboxylate
SMILESCC=CCC1CC(C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H25NO4/c1-6-7-8-11-9-12(13(17)19-5)16(10-11)14(18)20-15(2,3)4/h6-7,11-12H,8-10H2,1-5H3
InChIKeyLLFQAQZNOJIAGN-UHFFFAOYSA-N
XLogP2.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.75
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

2-[(Tert-butoxy)carbonyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 21307302
Tumonoic acid K
CID 56971042
methyl (2S)-1-[(E,2S)-2-methyl-3-oxodec-8-enoyl]pyrrolidine-2-carboxylate
CID 163058485
methyl (2S)-1-[(2S)-2-methyl-3-oxodec-8-enoyl]pyrrolidine-2-carboxylate
CID 163058486
(4S,5R)-5-[(E,2R)-hex-4-en-2-yl]-3-methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 13255010
3-((Tert-butoxy)carbonyl)-3-azabicyclo(3.2.0)hept-6-ene-2-carboxylic acid
CID 167719193
(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
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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-but-2-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-but-2-enylpyrrolidine-1,2-dicarboxylate (CID 69470518) is 1-O-tert-butyl 2-O-methyl 4-but-2-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-but-2-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-but-2-enylpyrrolidine-1,2-dicarboxylate is CC=CCC1CC(C(=O)OC)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-but-2-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is LLFQAQZNOJIAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c1-6-7-8-11-9-12(13(17)19-5)16(10-11)14(18)20-15(2,3)4/h6-7,11-12H,8-10H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-but-2-enylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-but-2-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.75, 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 4-but-2-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 69470518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).