tert-butyl (3S,4S)-3-ethenyl-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate

C23H40N2O5 — CID 159107619

IUPACtert-butyl (3S,4S)-3-ethenyl-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate
SMILESC=C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C=O
InChIInChI=1S/C12H21NO2.C11H19NO3/c1-6-10-8-13(7-9(10)2)11(14)15-12(3,4)5;1-8-5-12(6-9(8)7-13)10(14)15-11(2,3)4/h6,9-10H,1,7-8H2,2-5H3;7-9H,5-6H2,1-4H3/t9-,10-;8-,9+/m11/s1
InChIKeyKEBXONBASRRFFD-VOMURUGLSA-N
MW424.58 g/mol
LogP4.36
Rot. Bonds2

About tert-butyl (3S,4S)-3-ethenyl-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-ethenyl-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate (PubChem CID 159107619) has the molecular formula C23H40N2O5 and a molecular weight of 424.58 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-ethenyl-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-ethenyl-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate
PubChem CID159107619
Molecular FormulaC23H40N2O5
Molecular Weight424.58 g/mol
Exact Mass424.29
IUPAC Nametert-butyl (3S,4S)-3-ethenyl-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate
SMILESC=C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C=O
InChIInChI=1S/C12H21NO2.C11H19NO3/c1-6-10-8-13(7-9(10)2)11(14)15-12(3,4)5;1-8-5-12(6-9(8)7-13)10(14)15-11(2,3)4/h6,9-10H,1,7-8H2,2-5H3;7-9H,5-6H2,1-4H3/t9-,10-;8-,9+/m11/s1
InChIKeyKEBXONBASRRFFD-VOMURUGLSA-N
XLogP4.36
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate
CID 134946976
tert-butyl (4S)-4-formyl-2-oxopyrrolidine-1-carboxylate;tert-butyl (4R)-4-(2-methylprop-1-enyl)-2-oxopyrrolidine-1-carboxylate
CID 158059908
tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-methylpyrrolidine-1-carboxylate;methyl prop-2-enoate
CID 159008547
Tert-butyl 3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate
CID 168683495
tert-butyl (3R)-3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate
CID 168683497

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-ethenyl-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-ethenyl-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate (CID 159107619) is tert-butyl (3S,4S)-3-ethenyl-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-ethenyl-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-ethenyl-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate is C=C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C.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-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate?
The InChIKey is KEBXONBASRRFFD-VOMURUGLSA-N. The full InChI is InChI=1S/C12H21NO2.C11H19NO3/c1-6-10-8-13(7-9(10)2)11(14)15-12(3,4)5;1-8-5-12(6-9(8)7-13)10(14)15-11(2,3)4/h6,9-10H,1,7-8H2,2-5H3;7-9H,5-6H2,1-4H3/t9-,10-;8-,9+/m11/s1.
What are the key properties of tert-butyl (3S,4S)-3-ethenyl-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-ethenyl-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate has a molecular weight of 424.58 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-ethenyl-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 159107619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).