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

C16H21NO4 — CID 115436017

IUPAC1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C1C2CC=CCC2C(=O)N1CC1(C(=O)O)CCCCC1
InChIInChI=1S/C16H21NO4/c18-13-11-6-2-3-7-12(11)14(19)17(13)10-16(15(20)21)8-4-1-5-9-16/h2-3,11-12H,1,4-10H2,(H,20,21)
InChIKeyKRBFCECHJHXQGP-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.97
Rot. Bonds3

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

1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 115436017) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID115436017
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C1C2CC=CCC2C(=O)N1CC1(C(=O)O)CCCCC1
InChIInChI=1S/C16H21NO4/c18-13-11-6-2-3-7-12(11)14(19)17(13)10-16(15(20)21)8-4-1-5-9-16/h2-3,11-12H,1,4-10H2,(H,20,21)
InChIKeyKRBFCECHJHXQGP-UHFFFAOYSA-N
XLogP1.97
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.97
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-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 70206323
1-[(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 113310395
1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)cyclobutane-1-carboxylic acid
CID 81163476
2-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 65121895
1-[(2,5-dioxopyrrol-1-yl)methyl]cyclopropane-1-carboxylic acid
CID 115450308
N-[[1-(dimethylamino)cycloheptyl]methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 46813310
methyl 1-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]cyclohexane-1-carboxylate
CID 98354753
(3aR,7aS)-2-[1-(hydroxymethyl)cyclopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 104963199
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 24537010
(3aR,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98050631
1-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]cycloheptane-1-carboxylic acid
CID 107410412
1-[(2,6-dimethyl-4-oxo-1-pyridinyl)methyl]cyclopentane-1-carboxylic acid
CID 115434520

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid (CID 115436017) is 1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid is O=C1C2CC=CCC2C(=O)N1CC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is KRBFCECHJHXQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c18-13-11-6-2-3-7-12(11)14(19)17(13)10-16(15(20)21)8-4-1-5-9-16/h2-3,11-12H,1,4-10H2,(H,20,21).
What are the key properties of 1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid?
1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115436017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).