2-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-3-(4-methylphenyl)prop-2-enoic acid

C19H23NO2 — CID 67883872

IUPAC2-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-3-(4-methylphenyl)prop-2-enoic acid
SMILESCc1ccc(C=C(CN2C[C@H]3CC=CC[C@H]3C2)C(=O)O)cc1
InChIInChI=1S/C19H23NO2/c1-14-6-8-15(9-7-14)10-18(19(21)22)13-20-11-16-4-2-3-5-17(16)12-20/h2-3,6-10,16-17H,4-5,11-13H2,1H3,(H,21,22)/t16-,17+
InChIKeyLQPSGJAIYHYMPU-CALCHBBNSA-N
MW297.40 g/mol
LogP3.36
Rot. Bonds4

About 2-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-3-(4-methylphenyl)prop-2-enoic acid

2-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-3-(4-methylphenyl)prop-2-enoic acid (PubChem CID 67883872) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-3-(4-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-3-(4-methylphenyl)prop-2-enoic acid
PubChem CID67883872
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name2-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-3-(4-methylphenyl)prop-2-enoic acid
SMILESCc1ccc(C=C(CN2C[C@H]3CC=CC[C@H]3C2)C(=O)O)cc1
InChIInChI=1S/C19H23NO2/c1-14-6-8-15(9-7-14)10-18(19(21)22)13-20-11-16-4-2-3-5-17(16)12-20/h2-3,6-10,16-17H,4-5,11-13H2,1H3,(H,21,22)/t16-,17+
InChIKeyLQPSGJAIYHYMPU-CALCHBBNSA-N
XLogP3.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-3-(4-methylphenyl)prop-2-enoic acid?
The IUPAC name of 2-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-3-(4-methylphenyl)prop-2-enoic acid (CID 67883872) is 2-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-3-(4-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-3-(4-methylphenyl)prop-2-enoic acid?
The canonical SMILES for 2-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-3-(4-methylphenyl)prop-2-enoic acid is Cc1ccc(C=C(CN2C[C@H]3CC=CC[C@H]3C2)C(=O)O)cc1.
What is the InChIKey of 2-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-3-(4-methylphenyl)prop-2-enoic acid?
The InChIKey is LQPSGJAIYHYMPU-CALCHBBNSA-N. The full InChI is InChI=1S/C19H23NO2/c1-14-6-8-15(9-7-14)10-18(19(21)22)13-20-11-16-4-2-3-5-17(16)12-20/h2-3,6-10,16-17H,4-5,11-13H2,1H3,(H,21,22)/t16-,17+.
What are the key properties of 2-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-3-(4-methylphenyl)prop-2-enoic acid?
2-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-3-(4-methylphenyl)prop-2-enoic acid has a molecular weight of 297.40 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-3-(4-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 67883872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).