2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoic acid

C11H19NO2 — CID 131057852

IUPAC2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoic acid
SMILESCC(C(=O)O)N1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C11H19NO2/c1-8(11(13)14)12-6-9-4-2-3-5-10(9)7-12/h8-10H,2-7H2,1H3,(H,13,14)/t8?,9-,10+
InChIKeyPCRKEYYZDMEQCA-PBINXNQUSA-N
MW197.28 g/mol
LogP1.58
Rot. Bonds2

About 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoic acid

2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoic acid (PubChem CID 131057852) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoic acid
PubChem CID131057852
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoic acid
SMILESCC(C(=O)O)N1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C11H19NO2/c1-8(11(13)14)12-6-9-4-2-3-5-10(9)7-12/h8-10H,2-7H2,1H3,(H,13,14)/t8?,9-,10+
InChIKeyPCRKEYYZDMEQCA-PBINXNQUSA-N
XLogP1.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoic acid with MolForge

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Related Compounds

2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propanamide
CID 130686441
ethane;2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 159480431
2-(3,5-dimethylpiperidin-1-yl)propanoic acid
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2-[(3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-yl)amino]propanoic acid
CID 54960108
(2S)-2-[(3S)-3-methylpiperidin-1-yl]propanoic acid
CID 42307253
2-(6-azabicyclo[3.2.0]heptan-6-yl)propanoic acid
CID 130693565
2-(3-piperidin-1-ylazetidin-1-yl)propanoic acid
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2-[4-(1-cyclopropylethyl)piperazin-1-yl]propanoic acid
CID 65062404
2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid
CID 127020810
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pentanoic acid
CID 62213634

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoic acid?
The IUPAC name of 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoic acid (CID 131057852) is 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoic acid.
What is the SMILES notation for 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoic acid?
The canonical SMILES for 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoic acid is CC(C(=O)O)N1C[C@H]2CCCC[C@H]2C1.
What is the InChIKey of 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoic acid?
The InChIKey is PCRKEYYZDMEQCA-PBINXNQUSA-N. The full InChI is InChI=1S/C11H19NO2/c1-8(11(13)14)12-6-9-4-2-3-5-10(9)7-12/h8-10H,2-7H2,1H3,(H,13,14)/t8?,9-,10+.
What are the key properties of 2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoic acid?
2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanoic acid has a molecular weight of 197.28 g/mol, XLogP of 1.58, 2 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,4,5,6,7,7a-octahydroisoindol-2-yl]propanoic acid is sourced from PubChem (CID 131057852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).