trans-(1S,2R)-2-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid

C19H22N2O5 — CID 108755781

IUPACtrans-(1S,2R)-2-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C(=O)NC[C@@H]1CCCC[C@@H]1C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H22N2O5/c1-11(21-17(23)14-8-4-5-9-15(14)18(21)24)16(22)20-10-12-6-2-3-7-13(12)19(25)26/h4-5,8-9,11-13H,2-3,6-7,10H2,1H3,(H,20,22)(H,25,26)/t11?,12-,13-/m0/s1
InChIKeySVUHVIVUPKKBCL-SPOOISQMSA-N
MW358.39 g/mol
LogP1.68
Rot. Bonds5

About trans-(1S,2R)-2-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid

trans-(1S,2R)-2-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 108755781) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is trans-(1S,2R)-2-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID108755781
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Nametrans-(1S,2R)-2-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C(=O)NC[C@@H]1CCCC[C@@H]1C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H22N2O5/c1-11(21-17(23)14-8-4-5-9-15(14)18(21)24)16(22)20-10-12-6-2-3-7-13(12)19(25)26/h4-5,8-9,11-13H,2-3,6-7,10H2,1H3,(H,20,22)(H,25,26)/t11?,12-,13-/m0/s1
InChIKeySVUHVIVUPKKBCL-SPOOISQMSA-N
XLogP1.68
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid (CID 108755781) is trans-(1S,2R)-2-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid is CC(C(=O)NC[C@@H]1CCCC[C@@H]1C(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of trans-(1S,2R)-2-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is SVUHVIVUPKKBCL-SPOOISQMSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-11(21-17(23)14-8-4-5-9-15(14)18(21)24)16(22)20-10-12-6-2-3-7-13(12)19(25)26/h4-5,8-9,11-13H,2-3,6-7,10H2,1H3,(H,20,22)(H,25,26)/t11?,12-,13-/m0/s1.
What are the key properties of trans-(1S,2R)-2-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
trans-(1S,2R)-2-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 358.39 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 108755781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).