(1S,10R)-5-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4,9-dicarboxylic acid

C23H28N4O8 — CID 70220881

IUPAC(1S,10R)-5-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4,9-dicarboxylic acid
SMILESCCOC(=O)N1CCC(N2CC/C(=C\C3=C(C(=O)O)N4C(=O)[C@@H]5[C@H]4C3CCN5C(=O)O)C2=O)CC1
InChIInChI=1S/C23H28N4O8/c1-2-35-23(34)24-7-4-13(5-8-24)25-9-3-12(19(25)28)11-15-14-6-10-26(22(32)33)18-16(14)27(20(18)29)17(15)21(30)31/h11,13-14,16,18H,2-10H2,1H3,(H,30,31)(H,32,33)/b12-11+/t14?,16-,18+/m1/s1
InChIKeyCLSQGVBHZWYIJZ-QSNCELKFSA-N
MW488.50 g/mol
LogP0.70
Rot. Bonds4

About (1S,10R)-5-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4,9-dicarboxylic acid

(1S,10R)-5-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4,9-dicarboxylic acid (PubChem CID 70220881) has the molecular formula C23H28N4O8 and a molecular weight of 488.50 g/mol. Its IUPAC name is (1S,10R)-5-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4,9-dicarboxylic acid.

Molecular Properties

Compound Name(1S,10R)-5-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4,9-dicarboxylic acid
PubChem CID70220881
Molecular FormulaC23H28N4O8
Molecular Weight488.50 g/mol
Exact Mass488.19
IUPAC Name(1S,10R)-5-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4,9-dicarboxylic acid
SMILESCCOC(=O)N1CCC(N2CC/C(=C\C3=C(C(=O)O)N4C(=O)[C@@H]5[C@H]4C3CCN5C(=O)O)C2=O)CC1
InChIInChI=1S/C23H28N4O8/c1-2-35-23(34)24-7-4-13(5-8-24)25-9-3-12(19(25)28)11-15-14-6-10-26(22(32)33)18-16(14)27(20(18)29)17(15)21(30)31/h11,13-14,16,18H,2-10H2,1H3,(H,30,31)(H,32,33)/b12-11+/t14?,16-,18+/m1/s1
InChIKeyCLSQGVBHZWYIJZ-QSNCELKFSA-N
XLogP0.70
TPSA148.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,10R)-5-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4,9-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10R)-5-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4,9-dicarboxylic acid?
The IUPAC name of (1S,10R)-5-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4,9-dicarboxylic acid (CID 70220881) is (1S,10R)-5-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4,9-dicarboxylic acid.
What is the SMILES notation for (1S,10R)-5-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4,9-dicarboxylic acid?
The canonical SMILES for (1S,10R)-5-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4,9-dicarboxylic acid is CCOC(=O)N1CCC(N2CC/C(=C\C3=C(C(=O)O)N4C(=O)[C@@H]5[C@H]4C3CCN5C(=O)O)C2=O)CC1.
What is the InChIKey of (1S,10R)-5-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4,9-dicarboxylic acid?
The InChIKey is CLSQGVBHZWYIJZ-QSNCELKFSA-N. The full InChI is InChI=1S/C23H28N4O8/c1-2-35-23(34)24-7-4-13(5-8-24)25-9-3-12(19(25)28)11-15-14-6-10-26(22(32)33)18-16(14)27(20(18)29)17(15)21(30)31/h11,13-14,16,18H,2-10H2,1H3,(H,30,31)(H,32,33)/b12-11+/t14?,16-,18+/m1/s1.
What are the key properties of (1S,10R)-5-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4,9-dicarboxylic acid?
(1S,10R)-5-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4,9-dicarboxylic acid has a molecular weight of 488.50 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-5-[(E)-[1-(1-ethoxycarbonylpiperidin-4-yl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4,9-dicarboxylic acid is sourced from PubChem (CID 70220881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).