(E)-4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]but-2-enoic acid

C16H23NO7 — CID 5287388

IUPAC(E)-4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]but-2-enoic acid
SMILESCCOC(=O)[C@@H]1C[C@@H](C/C=C/C(=O)O)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO7/c1-5-23-14(21)11-9-10(7-6-8-12(18)19)13(20)17(11)15(22)24-16(2,3)4/h6,8,10-11H,5,7,9H2,1-4H3,(H,18,19)/b8-6+/t10-,11+/m1/s1
InChIKeyNKNFRPBWDGIKIS-QISKZBHPSA-N
MW341.36 g/mol
LogP1.73
Rot. Bonds5

About (E)-4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]but-2-enoic acid

(E)-4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]but-2-enoic acid (PubChem CID 5287388) has the molecular formula C16H23NO7 and a molecular weight of 341.36 g/mol. Its IUPAC name is (E)-4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]but-2-enoic acid
PubChem CID5287388
Molecular FormulaC16H23NO7
Molecular Weight341.36 g/mol
Exact Mass341.15
IUPAC Name(E)-4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]but-2-enoic acid
SMILESCCOC(=O)[C@@H]1C[C@@H](C/C=C/C(=O)O)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO7/c1-5-23-14(21)11-9-10(7-6-8-12(18)19)13(20)17(11)15(22)24-16(2,3)4/h6,8,10-11H,5,7,9H2,1-4H3,(H,18,19)/b8-6+/t10-,11+/m1/s1
InChIKeyNKNFRPBWDGIKIS-QISKZBHPSA-N
XLogP1.73
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (E)-4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]but-2-enoic acid?
The IUPAC name of (E)-4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]but-2-enoic acid (CID 5287388) is (E)-4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]but-2-enoic acid?
The canonical SMILES for (E)-4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]but-2-enoic acid is CCOC(=O)[C@@H]1C[C@@H](C/C=C/C(=O)O)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of (E)-4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]but-2-enoic acid?
The InChIKey is NKNFRPBWDGIKIS-QISKZBHPSA-N. The full InChI is InChI=1S/C16H23NO7/c1-5-23-14(21)11-9-10(7-6-8-12(18)19)13(20)17(11)15(22)24-16(2,3)4/h6,8,10-11H,5,7,9H2,1-4H3,(H,18,19)/b8-6+/t10-,11+/m1/s1.
What are the key properties of (E)-4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]but-2-enoic acid?
(E)-4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]but-2-enoic acid has a molecular weight of 341.36 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3R,5S)-5-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]but-2-enoic acid is sourced from PubChem (CID 5287388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).