2-O-butyl 1-O-tert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate

C16H27NO4 — CID 129090457

IUPAC2-O-butyl 1-O-tert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate
SMILESC=CC1CC[C@@H](C(=O)OCCCC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-6-8-11-20-14(18)13-10-9-12(7-2)17(13)15(19)21-16(3,4)5/h7,12-13H,2,6,8-11H2,1,3-5H3/t12?,13-/m0/s1
InChIKeyLZZFSQWJUWTLGX-ABLWVSNPSA-N
MW297.40 g/mol
LogP3.28
Rot. Bonds5

About 2-O-butyl 1-O-tert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate

2-O-butyl 1-O-tert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate (PubChem CID 129090457) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-O-butyl 1-O-tert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-butyl 1-O-tert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate
PubChem CID129090457
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name2-O-butyl 1-O-tert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate
SMILESC=CC1CC[C@@H](C(=O)OCCCC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-6-8-11-20-14(18)13-10-9-12(7-2)17(13)15(19)21-16(3,4)5/h7,12-13H,2,6,8-11H2,1,3-5H3/t12?,13-/m0/s1
InChIKeyLZZFSQWJUWTLGX-ABLWVSNPSA-N
XLogP3.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-O-butyl 1-O-tert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-tert-butyl 2-O-ethyl 5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 66750521
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 59828299
2-O-butyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 67523029
2-O-butyl 1-O-tert-butyl (2S)-4-[(1R)-1-fluoro-2-hydroxyethyl]azetidine-1,2-dicarboxylate
CID 126670667
1-O-tert-butyl 2-O-methyl (2S,5S)-5-formylpyrrolidine-1,2-dicarboxylate
CID 10445185
1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 66984653
3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate
CID 71154758
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 95654543
1-O-tert-butyl 2-O-ethyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 10801244
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate
CID 124561971
1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate
CID 150368389
tert-butyl (5S)-2-formyl-5-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-1-carboxylate
CID 155280476

Frequently Asked Questions

What is the IUPAC name of 2-O-butyl 1-O-tert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-butyl 1-O-tert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate (CID 129090457) is 2-O-butyl 1-O-tert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-butyl 1-O-tert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-butyl 1-O-tert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate is C=CC1CC[C@@H](C(=O)OCCCC)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-butyl 1-O-tert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate?
The InChIKey is LZZFSQWJUWTLGX-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H27NO4/c1-6-8-11-20-14(18)13-10-9-12(7-2)17(13)15(19)21-16(3,4)5/h7,12-13H,2,6,8-11H2,1,3-5H3/t12?,13-/m0/s1.
What are the key properties of 2-O-butyl 1-O-tert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate?
2-O-butyl 1-O-tert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate has a molecular weight of 297.40 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-butyl 1-O-tert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 129090457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).