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

C26H27N3O9 — CID 70215999

IUPAC(1S,10R)-5-[(E)-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4,9-dicarboxylic acid
SMILESCC(C)(C)OC(=O)Oc1ccc(N2CC/C(=C\C3=C(C(=O)O)N4C(=O)[C@@H]5[C@H]4C3CCN5C(=O)O)C2=O)cc1
InChIInChI=1S/C26H27N3O9/c1-26(2,3)38-25(36)37-15-6-4-14(5-7-15)27-10-8-13(21(27)30)12-17-16-9-11-28(24(34)35)20-18(16)29(22(20)31)19(17)23(32)33/h4-7,12,16,18,20H,8-11H2,1-3H3,(H,32,33)(H,34,35)/b13-12+/t16?,18-,20+/m1/s1
InChIKeyYFNQNXXFVHTWFB-MEQXJBPVSA-N
MW525.51 g/mol
LogP2.60
Rot. Bonds4

About (1S,10R)-5-[(E)-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-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-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4,9-dicarboxylic acid (PubChem CID 70215999) has the molecular formula C26H27N3O9 and a molecular weight of 525.51 g/mol. Its IUPAC name is (1S,10R)-5-[(E)-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-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-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4,9-dicarboxylic acid
PubChem CID70215999
Molecular FormulaC26H27N3O9
Molecular Weight525.51 g/mol
Exact Mass525.17
IUPAC Name(1S,10R)-5-[(E)-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4,9-dicarboxylic acid
SMILESCC(C)(C)OC(=O)Oc1ccc(N2CC/C(=C\C3=C(C(=O)O)N4C(=O)[C@@H]5[C@H]4C3CCN5C(=O)O)C2=O)cc1
InChIInChI=1S/C26H27N3O9/c1-26(2,3)38-25(36)37-15-6-4-14(5-7-15)27-10-8-13(21(27)30)12-17-16-9-11-28(24(34)35)20-18(16)29(22(20)31)19(17)23(32)33/h4-7,12,16,18,20H,8-11H2,1-3H3,(H,32,33)(H,34,35)/b13-12+/t16?,18-,20+/m1/s1
InChIKeyYFNQNXXFVHTWFB-MEQXJBPVSA-N
XLogP2.60
TPSA153.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.51
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,10R)-5-[(E)-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-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-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4,9-dicarboxylic acid (CID 70215999) is (1S,10R)-5-[(E)-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-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-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-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-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4,9-dicarboxylic acid is CC(C)(C)OC(=O)Oc1ccc(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-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-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 YFNQNXXFVHTWFB-MEQXJBPVSA-N. The full InChI is InChI=1S/C26H27N3O9/c1-26(2,3)38-25(36)37-15-6-4-14(5-7-15)27-10-8-13(21(27)30)12-17-16-9-11-28(24(34)35)20-18(16)29(22(20)31)19(17)23(32)33/h4-7,12,16,18,20H,8-11H2,1-3H3,(H,32,33)(H,34,35)/b13-12+/t16?,18-,20+/m1/s1.
What are the key properties of (1S,10R)-5-[(E)-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-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-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-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 525.51 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-5-[(E)-[1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-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 70215999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).