tert-butyl (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate

C18H31NO5 — CID 167228963

IUPACtert-butyl (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
SMILESCCOC(=O)/C=C/[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO5/c1-8-22-15(20)10-9-13-11-14(23-17(2,3)4)12-19(13)16(21)24-18(5,6)7/h9-10,13-14H,8,11-12H2,1-7H3/b10-9+/t13-,14-/m1/s1
InChIKeyBPLHPLJGGHXVHD-NPUYYSGSSA-N
MW341.45 g/mol
LogP3.30
Rot. Bonds4

About tert-butyl (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate (PubChem CID 167228963) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
PubChem CID167228963
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Nametert-butyl (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
SMILESCCOC(=O)/C=C/[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO5/c1-8-22-15(20)10-9-13-11-14(23-17(2,3)4)12-19(13)16(21)24-18(5,6)7/h9-10,13-14H,8,11-12H2,1-7H3/b10-9+/t13-,14-/m1/s1
InChIKeyBPLHPLJGGHXVHD-NPUYYSGSSA-N
XLogP3.30
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.30
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,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate (CID 167228963) is tert-butyl (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate is CCOC(=O)/C=C/[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate?
The InChIKey is BPLHPLJGGHXVHD-NPUYYSGSSA-N. The full InChI is InChI=1S/C18H31NO5/c1-8-22-15(20)10-9-13-11-14(23-17(2,3)4)12-19(13)16(21)24-18(5,6)7/h9-10,13-14H,8,11-12H2,1-7H3/b10-9+/t13-,14-/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167228963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).