tert-butyl (2S)-2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-1-carboxylate

C14H21NO5 — CID 134859890

IUPACtert-butyl (2S)-2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-1-carboxylate
SMILESCCOC(=O)/C=C\[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO5/c1-5-19-12(17)9-7-10-6-8-11(16)15(10)13(18)20-14(2,3)4/h7,9-10H,5-6,8H2,1-4H3/b9-7-/t10-/m0/s1
InChIKeyNTMCEIUEMZMVQK-RNKPRXRFSA-N
MW283.32 g/mol
LogP2.03
Rot. Bonds3

About tert-butyl (2S)-2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-1-carboxylate (PubChem CID 134859890) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-1-carboxylate
PubChem CID134859890
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Nametert-butyl (2S)-2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-1-carboxylate
SMILESCCOC(=O)/C=C\[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO5/c1-5-19-12(17)9-7-10-6-8-11(16)15(10)13(18)20-14(2,3)4/h7,9-10H,5-6,8H2,1-4H3/b9-7-/t10-/m0/s1
InChIKeyNTMCEIUEMZMVQK-RNKPRXRFSA-N
XLogP2.03
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-1-carboxylate (CID 134859890) is tert-butyl (2S)-2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-1-carboxylate is CCOC(=O)/C=C\[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-1-carboxylate?
The InChIKey is NTMCEIUEMZMVQK-RNKPRXRFSA-N. The full InChI is InChI=1S/C14H21NO5/c1-5-19-12(17)9-7-10-6-8-11(16)15(10)13(18)20-14(2,3)4/h7,9-10H,5-6,8H2,1-4H3/b9-7-/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-1-carboxylate has a molecular weight of 283.32 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 134859890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).