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

C29H48N2O9 — CID 159008547

IUPACtert-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
SMILESC=CC(=O)OC.COC(=O)/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
InChIInChI=1S/C14H23NO4.C11H19NO3.C4H6O2/c1-10-8-15(13(17)19-14(2,3)4)9-11(10)6-7-12(16)18-5;1-8-5-12(6-9(8)7-13)10(14)15-11(2,3)4;1-3-4(5)6-2/h6-7,10-11H,8-9H2,1-5H3;7-9H,5-6H2,1-4H3;3H,1H2,2H3/b7-6+;;/t10-,11-;8-,9+;/m11./s1
InChIKeyJSFLZZQNPHUGGZ-OQGUDGIQSA-N
MW568.71 g/mol
LogP4.25
Rot. Bonds4

About 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

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 (PubChem CID 159008547) has the molecular formula C29H48N2O9 and a molecular weight of 568.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159008547
Molecular FormulaC29H48N2O9
Molecular Weight568.71 g/mol
Exact Mass568.34
IUPAC Nametert-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
SMILESC=CC(=O)OC.COC(=O)/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
InChIInChI=1S/C14H23NO4.C11H19NO3.C4H6O2/c1-10-8-15(13(17)19-14(2,3)4)9-11(10)6-7-12(16)18-5;1-8-5-12(6-9(8)7-13)10(14)15-11(2,3)4;1-3-4(5)6-2/h6-7,10-11H,8-9H2,1-5H3;7-9H,5-6H2,1-4H3;3H,1H2,2H3/b7-6+;;/t10-,11-;8-,9+;/m11./s1
InChIKeyJSFLZZQNPHUGGZ-OQGUDGIQSA-N
XLogP4.25
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.71
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S,4S)-3-ethenyl-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate
CID 159107619
tert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate
CID 167630450

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OC.COC(=O)/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-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?
The InChIKey is JSFLZZQNPHUGGZ-OQGUDGIQSA-N. The full InChI is InChI=1S/C14H23NO4.C11H19NO3.C4H6O2/c1-10-8-15(13(17)19-14(2,3)4)9-11(10)6-7-12(16)18-5;1-8-5-12(6-9(8)7-13)10(14)15-11(2,3)4;1-3-4(5)6-2/h6-7,10-11H,8-9H2,1-5H3;7-9H,5-6H2,1-4H3;3H,1H2,2H3/b7-6+;;/t10-,11-;8-,9+;/m11./s1.
What are the key properties of 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?
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 has a molecular weight of 568.71 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159008547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).