(3aS,4R,7aR)-4-(2-chlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid

C19H24ClNO4 — CID 67619396

IUPAC(3aS,4R,7aR)-4-(2-chlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid
SMILESCN1C[C@@H]2CCC[C@@H](c3ccccc3Cl)[C@@H]2C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H20ClN.C4H4O4/c1-17-9-11-5-4-7-12(14(11)10-17)13-6-2-3-8-15(13)16;5-3(6)1-2-4(7)8/h2-3,6,8,11-12,14H,4-5,7,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t11-,12-,14+;/m0./s1
InChIKeyPSZQHZPZUIBAIY-NYVUGAMXSA-N
MW365.86 g/mol
LogP3.50
Rot. Bonds3

About (3aS,4R,7aR)-4-(2-chlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid

(3aS,4R,7aR)-4-(2-chlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid (PubChem CID 67619396) has the molecular formula C19H24ClNO4 and a molecular weight of 365.86 g/mol. Its IUPAC name is (3aS,4R,7aR)-4-(2-chlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(3aS,4R,7aR)-4-(2-chlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid
PubChem CID67619396
Molecular FormulaC19H24ClNO4
Molecular Weight365.86 g/mol
Exact Mass365.14
IUPAC Name(3aS,4R,7aR)-4-(2-chlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid
SMILESCN1C[C@@H]2CCC[C@@H](c3ccccc3Cl)[C@@H]2C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H20ClN.C4H4O4/c1-17-9-11-5-4-7-12(14(11)10-17)13-6-2-3-8-15(13)16;5-3(6)1-2-4(7)8/h2-3,6,8,11-12,14H,4-5,7,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t11-,12-,14+;/m0./s1
InChIKeyPSZQHZPZUIBAIY-NYVUGAMXSA-N
XLogP3.50
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3aS,4R,7aR)-4-(2-chlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid?
The IUPAC name of (3aS,4R,7aR)-4-(2-chlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid (CID 67619396) is (3aS,4R,7aR)-4-(2-chlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid.
What is the SMILES notation for (3aS,4R,7aR)-4-(2-chlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid?
The canonical SMILES for (3aS,4R,7aR)-4-(2-chlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid is CN1C[C@@H]2CCC[C@@H](c3ccccc3Cl)[C@@H]2C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (3aS,4R,7aR)-4-(2-chlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid?
The InChIKey is PSZQHZPZUIBAIY-NYVUGAMXSA-N. The full InChI is InChI=1S/C15H20ClN.C4H4O4/c1-17-9-11-5-4-7-12(14(11)10-17)13-6-2-3-8-15(13)16;5-3(6)1-2-4(7)8/h2-3,6,8,11-12,14H,4-5,7,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t11-,12-,14+;/m0./s1.
What are the key properties of (3aS,4R,7aR)-4-(2-chlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid?
(3aS,4R,7aR)-4-(2-chlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid has a molecular weight of 365.86 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-4-(2-chlorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;(E)-but-2-enedioic acid is sourced from PubChem (CID 67619396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).