2-[[(3aR,4R,7aS)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]oxy]-2-oxoacetic acid

C20H23Cl2NO4 — CID 22860286

IUPAC2-[[(3aR,4R,7aS)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]oxy]-2-oxoacetic acid
SMILESO=C(O)C(=O)O[C@@]12CN(CC3CC3)C[C@@H]1CCC[C@@H]2c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H23Cl2NO4/c21-16-7-6-13(8-17(16)22)15-3-1-2-14-10-23(9-12-4-5-12)11-20(14,15)27-19(26)18(24)25/h6-8,12,14-15H,1-5,9-11H2,(H,24,25)/t14-,15+,20-/m0/s1
InChIKeyWNANVWCXJOBIMF-MDOVXXIYSA-N
MW412.31 g/mol
LogP3.97
Rot. Bonds4

About 2-[[(3aR,4R,7aS)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]oxy]-2-oxoacetic acid

2-[[(3aR,4R,7aS)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]oxy]-2-oxoacetic acid (PubChem CID 22860286) has the molecular formula C20H23Cl2NO4 and a molecular weight of 412.31 g/mol. Its IUPAC name is 2-[[(3aR,4R,7aS)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]oxy]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[(3aR,4R,7aS)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]oxy]-2-oxoacetic acid
PubChem CID22860286
Molecular FormulaC20H23Cl2NO4
Molecular Weight412.31 g/mol
Exact Mass411.10
IUPAC Name2-[[(3aR,4R,7aS)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]oxy]-2-oxoacetic acid
SMILESO=C(O)C(=O)O[C@@]12CN(CC3CC3)C[C@@H]1CCC[C@@H]2c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H23Cl2NO4/c21-16-7-6-13(8-17(16)22)15-3-1-2-14-10-23(9-12-4-5-12)11-20(14,15)27-19(26)18(24)25/h6-8,12,14-15H,1-5,9-11H2,(H,24,25)/t14-,15+,20-/m0/s1
InChIKeyWNANVWCXJOBIMF-MDOVXXIYSA-N
XLogP3.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(3aR,4R,7aS)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]oxy]-2-oxoacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,4R,7aS)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]oxy]-2-oxoacetic acid?
The IUPAC name of 2-[[(3aR,4R,7aS)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]oxy]-2-oxoacetic acid (CID 22860286) is 2-[[(3aR,4R,7aS)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]oxy]-2-oxoacetic acid.
What is the SMILES notation for 2-[[(3aR,4R,7aS)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]oxy]-2-oxoacetic acid?
The canonical SMILES for 2-[[(3aR,4R,7aS)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]oxy]-2-oxoacetic acid is O=C(O)C(=O)O[C@@]12CN(CC3CC3)C[C@@H]1CCC[C@@H]2c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[(3aR,4R,7aS)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]oxy]-2-oxoacetic acid?
The InChIKey is WNANVWCXJOBIMF-MDOVXXIYSA-N. The full InChI is InChI=1S/C20H23Cl2NO4/c21-16-7-6-13(8-17(16)22)15-3-1-2-14-10-23(9-12-4-5-12)11-20(14,15)27-19(26)18(24)25/h6-8,12,14-15H,1-5,9-11H2,(H,24,25)/t14-,15+,20-/m0/s1.
What are the key properties of 2-[[(3aR,4R,7aS)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]oxy]-2-oxoacetic acid?
2-[[(3aR,4R,7aS)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]oxy]-2-oxoacetic acid has a molecular weight of 412.31 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,4R,7aS)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]oxy]-2-oxoacetic acid is sourced from PubChem (CID 22860286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).