tert-butyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate

C12H19NO3 — CID 134946976

IUPACtert-butyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate
SMILESC=C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C=O
InChIInChI=1S/C12H19NO3/c1-5-9-6-13(7-10(9)8-14)11(15)16-12(2,3)4/h5,8-10H,1,6-7H2,2-4H3/t9-,10+/m1/s1
InChIKeySDAINWUHWQKZPB-ZJUUUORDSA-N
MW225.29 g/mol
LogP1.85
Rot. Bonds2

About tert-butyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate (PubChem CID 134946976) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate
PubChem CID134946976
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate
SMILESC=C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C=O
InChIInChI=1S/C12H19NO3/c1-5-9-6-13(7-10(9)8-14)11(15)16-12(2,3)4/h5,8-10H,1,6-7H2,2-4H3/t9-,10+/m1/s1
InChIKeySDAINWUHWQKZPB-ZJUUUORDSA-N
XLogP1.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate
CID 135075370
tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate
CID 88558644
tert-butyl (3S,4R)-3-formyl-4-methylpyrrolidine-1-carboxylate
CID 89084895
Tert-butyl 3-formyl-4-methylpyrrolidine-1-carboxylate
CID 130454729
tert-butyl (3R,4R)-3-formyl-4-methylpyrrolidine-1-carboxylate
CID 143013024
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-ethenylpyrrolidine-1,3-dicarboxylate
CID 146382617
tert-butyl (3R)-3-ethenyl-2-oxopyrrolidine-1-carboxylate
CID 153991743
tert-butyl (3S)-3-formyl-4-methylpyrrolidine-1-carboxylate
CID 155469378
tert-butyl (3S,4S)-3-ethenyl-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate
CID 159107619
Tert-butyl 3-formyl-3-prop-2-enylpyrrolidine-1-carboxylate;methoxymethane
CID 162762164
tert-butyl (2R)-2-[(2S)-1-oxobut-3-en-2-yl]pyrrolidine-1-carboxylate
CID 102389513
tert-butyl (2S)-2-[(2R)-1-oxobut-3-en-2-yl]pyrrolidine-1-carboxylate
CID 102389514

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate (CID 134946976) is tert-butyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate is C=C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C=O.
What is the InChIKey of tert-butyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate?
The InChIKey is SDAINWUHWQKZPB-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-9-6-13(7-10(9)8-14)11(15)16-12(2,3)4/h5,8-10H,1,6-7H2,2-4H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate is sourced from PubChem (CID 134946976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).