tert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate

C24H40N2O7 — CID 167630450

IUPACtert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](C=O)C1.CCOC(=O)/C=C/[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23NO4.C10H17NO3/c1-5-18-12(16)7-6-11-8-9-15(10-11)13(17)19-14(2,3)4;1-10(2,3)14-9(13)11-5-4-8(6-11)7-12/h6-7,11H,5,8-10H2,1-4H3;7-8H,4-6H2,1-3H3/b7-6+;/t11-;8-/m00/s1
InChIKeyNSFUFXRZZFXXGB-QCOPWNBTSA-N
MW468.59 g/mol
LogP3.81
Rot. Bonds4

About tert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate (PubChem CID 167630450) has the molecular formula C24H40N2O7 and a molecular weight of 468.59 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate
PubChem CID167630450
Molecular FormulaC24H40N2O7
Molecular Weight468.59 g/mol
Exact Mass468.28
IUPAC Nametert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](C=O)C1.CCOC(=O)/C=C/[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23NO4.C10H17NO3/c1-5-18-12(16)7-6-11-8-9-15(10-11)13(17)19-14(2,3)4;1-10(2,3)14-9(13)11-5-4-8(6-11)7-12/h6-7,11H,5,8-10H2,1-4H3;7-8H,4-6H2,1-3H3/b7-6+;/t11-;8-/m00/s1
InChIKeyNSFUFXRZZFXXGB-QCOPWNBTSA-N
XLogP3.81
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate (CID 167630450) is tert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](C=O)C1.CCOC(=O)/C=C/[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate?
The InChIKey is NSFUFXRZZFXXGB-QCOPWNBTSA-N. The full InChI is InChI=1S/C14H23NO4.C10H17NO3/c1-5-18-12(16)7-6-11-8-9-15(10-11)13(17)19-14(2,3)4;1-10(2,3)14-9(13)11-5-4-8(6-11)7-12/h6-7,11H,5,8-10H2,1-4H3;7-8H,4-6H2,1-3H3/b7-6+;/t11-;8-/m00/s1.
What are the key properties of tert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate has a molecular weight of 468.59 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate is sourced from PubChem (CID 167630450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).