1-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid

C19H27NO4 — CID 54432709

IUPAC1-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
SMILESCC(C)=CC1C(C)(C)C1(Cn1c(O)c2c(c1O)CCCC2)C(=O)O
InChIInChI=1S/C19H27NO4/c1-11(2)9-14-18(3,4)19(14,17(23)24)10-20-15(21)12-7-5-6-8-13(12)16(20)22/h9,14,21-22H,5-8,10H2,1-4H3,(H,23,24)
InChIKeyWIPWLNMVIJQMPG-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.47
Rot. Bonds4

About 1-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid

1-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid (PubChem CID 54432709) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
PubChem CID54432709
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name1-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
SMILESCC(C)=CC1C(C)(C)C1(Cn1c(O)c2c(c1O)CCCC2)C(=O)O
InChIInChI=1S/C19H27NO4/c1-11(2)9-14-18(3,4)19(14,17(23)24)10-20-15(21)12-7-5-6-8-13(12)16(20)22/h9,14,21-22H,5-8,10H2,1-4H3,(H,23,24)
InChIKeyWIPWLNMVIJQMPG-UHFFFAOYSA-N
XLogP3.47
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)methyl (1R)-3-(2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 90955466
2-Ethyl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53685548
8-(1,3-Dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylideneoctanoic acid
CID 53699760
4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)butanoic acid
CID 53714698
6-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)hexanoic acid
CID 53729526
6-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)hexanoic acid
CID 53796524
2-Ethylhexyl 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)hexanoate
CID 53876971
3-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propaneperoxoic acid
CID 53950382
2-(3,5-Dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-methylpentanoic acid
CID 53997456
2-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid
CID 54020574
4-(2-Ethylhexyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 54051880
2-(2-Methylpropyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54081356

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid (CID 54432709) is 1-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid is CC(C)=CC1C(C)(C)C1(Cn1c(O)c2c(c1O)CCCC2)C(=O)O.
What is the InChIKey of 1-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
The InChIKey is WIPWLNMVIJQMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-11(2)9-14-18(3,4)19(14,17(23)24)10-20-15(21)12-7-5-6-8-13(12)16(20)22/h9,14,21-22H,5-8,10H2,1-4H3,(H,23,24).
What are the key properties of 1-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
1-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 54432709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).