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

C12H17NO2 — CID 130877877

IUPAC2-[[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]prop-2-enoic acid
SMILESC=C(CN1C[C@H]2CC=CC[C@H]2C1)C(=O)O
InChIInChI=1S/C12H17NO2/c1-9(12(14)15)6-13-7-10-4-2-3-5-11(10)8-13/h2-3,10-11H,1,4-8H2,(H,14,15)/t10-,11+
InChIKeyXEQARDWEDHOLRW-PHIMTYICSA-N
MW207.27 g/mol
LogP1.53
Rot. Bonds3

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

2-[[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]prop-2-enoic acid (PubChem CID 130877877) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-[[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]prop-2-enoic acid
PubChem CID130877877
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-[[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]prop-2-enoic acid
SMILESC=C(CN1C[C@H]2CC=CC[C@H]2C1)C(=O)O
InChIInChI=1S/C12H17NO2/c1-9(12(14)15)6-13-7-10-4-2-3-5-11(10)8-13/h2-3,10-11H,1,4-8H2,(H,14,15)/t10-,11+
InChIKeyXEQARDWEDHOLRW-PHIMTYICSA-N
XLogP1.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.53
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'}

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

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Related Compounds

3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-methylpropanoic acid
CID 131207518
(E)-4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]but-2-enoic acid
CID 131241251
(E)-4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)but-2-enoic acid
CID 131247500

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]prop-2-enoic acid (CID 130877877) is 2-[[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]prop-2-enoic acid is C=C(CN1C[C@H]2CC=CC[C@H]2C1)C(=O)O.
What is the InChIKey of 2-[[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]prop-2-enoic acid?
The InChIKey is XEQARDWEDHOLRW-PHIMTYICSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9(12(14)15)6-13-7-10-4-2-3-5-11(10)8-13/h2-3,10-11H,1,4-8H2,(H,14,15)/t10-,11+.
What are the key properties of 2-[[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]prop-2-enoic acid?
2-[[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]prop-2-enoic acid has a molecular weight of 207.27 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 130877877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).