(2S)-2-(1-adamantyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetic acid

C20H17Cl4NO4 — CID 11990350

IUPAC(2S)-2-(1-adamantyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetic acid
SMILESO=C(O)[C@@H](N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H17Cl4NO4/c21-12-10-11(13(22)15(24)14(12)23)18(27)25(17(10)26)16(19(28)29)20-4-7-1-8(5-20)3-9(2-7)6-20/h7-9,16H,1-6H2,(H,28,29)/t7?,8?,9?,16-,20?/m1/s1
InChIKeyYBLCZCICWJKUOZ-SJCCUQFFSA-N
MW477.17 g/mol
LogP5.57
Rot. Bonds3

About (2S)-2-(1-adamantyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetic acid

(2S)-2-(1-adamantyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetic acid (PubChem CID 11990350) has the molecular formula C20H17Cl4NO4 and a molecular weight of 477.17 g/mol. Its IUPAC name is (2S)-2-(1-adamantyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-(1-adamantyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetic acid
PubChem CID11990350
Molecular FormulaC20H17Cl4NO4
Molecular Weight477.17 g/mol
Exact Mass474.99
IUPAC Name(2S)-2-(1-adamantyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetic acid
SMILESO=C(O)[C@@H](N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H17Cl4NO4/c21-12-10-11(13(22)15(24)14(12)23)18(27)25(17(10)26)16(19(28)29)20-4-7-1-8(5-20)3-9(2-7)6-20/h7-9,16H,1-6H2,(H,28,29)/t7?,8?,9?,16-,20?/m1/s1
InChIKeyYBLCZCICWJKUOZ-SJCCUQFFSA-N
XLogP5.57
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.17
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 4178669
4-(4,5,6,7-tetrachloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)cyclohexanecarboxylic acid
CID 1321147
(2S)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid
CID 1179739
2-(4,5,6,7-tetrachloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid
CID 2902838
3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoic acid
CID 3154389
Adamantan-1-yl-(4,5,6,7-tetrachloro-1,3-dioxo-1,3-dihydro-isoindol-2yl)-acetic acid
CID 69252994
1H-Isoindole-1,3(2H)-dione, 4,5,6,7-tetrachloro-2-tricyclo(3.3.1.13,7)dec-2-yl-
CID 64476
4-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)pentanoic acid
CID 2901829
2-[(1S)-1-(1-adamantyl)-2,2-dihydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione;bis(rhodium)
CID 134939839
tetrakis((2S)-2-(1-adamantyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetic acid);bis(rhodium)
CID 139247271
2-[(1R)-1-(1-adamantyl)-2,2-dihydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione;bis(rhodium)
CID 164674899
4,5,6,7-Tetrachloro-1,3-dioxoisoindolin-2-yl adamantane-1-carboxylate
CID 168267511

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-adamantyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetic acid?
The IUPAC name of (2S)-2-(1-adamantyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetic acid (CID 11990350) is (2S)-2-(1-adamantyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetic acid.
What is the SMILES notation for (2S)-2-(1-adamantyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetic acid?
The canonical SMILES for (2S)-2-(1-adamantyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetic acid is O=C(O)[C@@H](N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-2-(1-adamantyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetic acid?
The InChIKey is YBLCZCICWJKUOZ-SJCCUQFFSA-N. The full InChI is InChI=1S/C20H17Cl4NO4/c21-12-10-11(13(22)15(24)14(12)23)18(27)25(17(10)26)16(19(28)29)20-4-7-1-8(5-20)3-9(2-7)6-20/h7-9,16H,1-6H2,(H,28,29)/t7?,8?,9?,16-,20?/m1/s1.
What are the key properties of (2S)-2-(1-adamantyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetic acid?
(2S)-2-(1-adamantyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetic acid has a molecular weight of 477.17 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-adamantyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetic acid is sourced from PubChem (CID 11990350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).