4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclohexane-1-carboxylic acid

C15H19NO4 — CID 98064149

IUPAC4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1
InChIInChI=1S/C15H19NO4/c17-13-11-3-1-2-4-12(11)14(18)16(13)10-7-5-9(6-8-10)15(19)20/h1-2,9-12H,3-8H2,(H,19,20)/t9?,10?,11-,12+
InChIKeyQEMCDXMBBXVOBM-CAODYFQJSA-N
MW277.32 g/mol
LogP1.58
Rot. Bonds2

About 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclohexane-1-carboxylic acid

4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 98064149) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID98064149
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1
InChIInChI=1S/C15H19NO4/c17-13-11-3-1-2-4-12(11)14(18)16(13)10-7-5-9(6-8-10)15(19)20/h1-2,9-12H,3-8H2,(H,19,20)/t9?,10?,11-,12+
InChIKeyQEMCDXMBBXVOBM-CAODYFQJSA-N
XLogP1.58
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3,3a,4,7,7a-Hexahydro-1,3-dioxo-2H-isoindole-2-hexanoic acid
CID 99727
4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)cyclohexanecarboxylic acid
CID 2915512
6-(cis-1,2,3,6-Tetrahydrophthalimido)hexanoic acid
CID 1551668
2-(2-Methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)acetic acid
CID 20726571
6-(1,3-Dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoic acid
CID 142697681
4-[(2E)-2-ethylidene-5-oxopyrrolidin-1-yl]cyclohexane-1-carboxylic acid;prop-1-ene
CID 142950436
6-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
CID 1551666
6-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
CID 1551670
4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
CID 2288646
4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylic acid
CID 2288647
2-(1,3-Dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanedioic acid
CID 3985779
4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
CID 6595477

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclohexane-1-carboxylic acid (CID 98064149) is 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1.
What is the InChIKey of 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is QEMCDXMBBXVOBM-CAODYFQJSA-N. The full InChI is InChI=1S/C15H19NO4/c17-13-11-3-1-2-4-12(11)14(18)16(13)10-7-5-9(6-8-10)15(19)20/h1-2,9-12H,3-8H2,(H,19,20)/t9?,10?,11-,12+.
What are the key properties of 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclohexane-1-carboxylic acid?
4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 98064149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).