3-[(3aS,7aR)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]propanoic acid

C12H19NO3 — CID 138970860

IUPAC3-[(3aS,7aR)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]propanoic acid
SMILESCN1C(=O)[C@H]2CCCC[C@H]2C1CCC(=O)O
InChIInChI=1S/C12H19NO3/c1-13-10(6-7-11(14)15)8-4-2-3-5-9(8)12(13)16/h8-10H,2-7H2,1H3,(H,14,15)/t8-,9+,10?/m1/s1
InChIKeyRBTJLDUAYBPPMG-ZDGBYWQASA-N
MW225.29 g/mol
LogP1.50
Rot. Bonds3

About 3-[(3aS,7aR)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]propanoic acid

3-[(3aS,7aR)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]propanoic acid (PubChem CID 138970860) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-[(3aS,7aR)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3aS,7aR)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]propanoic acid
PubChem CID138970860
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-[(3aS,7aR)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]propanoic acid
SMILESCN1C(=O)[C@H]2CCCC[C@H]2C1CCC(=O)O
InChIInChI=1S/C12H19NO3/c1-13-10(6-7-11(14)15)8-4-2-3-5-9(8)12(13)16/h8-10H,2-7H2,1H3,(H,14,15)/t8-,9+,10?/m1/s1
InChIKeyRBTJLDUAYBPPMG-ZDGBYWQASA-N
XLogP1.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(1,3-dioxooctahydro-2H-isoindol-2-yl)hexanoic acid
CID 2854246
2-(Pyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 2837862
2-[Di(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 3791717
1-[(tert-butoxy)carbonyl]-octahydro-1H-indole-6-carboxylicacid
CID 82379360
1-(4-Methylpentanoyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid
CID 136556618
(3aR,7aS)-2-methylspiro[3a,4,5,6,7,7a-hexahydroisoindole-3,5'-oxolane]-1,2'-dione
CID 138971036
1-(trifluoroacetyl)-octahydro-1H-indole-6-carboxylic acid
CID 130581791
2-acetyl-6,6-difluoro-octahydro-1H-isoindole-3a-carboxylic acid
CID 165906425
rac-(3aR,7aS)-2-acetyl-7a-fluoro-octahydro-1H-isoindole-3a-carboxylic acid
CID 165913569
rac-(3aR,7aR)-1-(2,2,2-trifluoroacetyl)-octahydro-1H-indole-6-carboxylic acid
CID 165919342
rac-(3aR,7aR)-2-acetyl-6,6-difluoro-octahydro-1H-isoindole-3a-carboxylic acid
CID 165920264
rac-(3aR,6S,7aR)-1-(2,2,2-trifluoroacetyl)-octahydro-1H-indole-6-carboxylic acid
CID 167736369

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aR)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]propanoic acid?
The IUPAC name of 3-[(3aS,7aR)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]propanoic acid (CID 138970860) is 3-[(3aS,7aR)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]propanoic acid.
What is the SMILES notation for 3-[(3aS,7aR)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]propanoic acid?
The canonical SMILES for 3-[(3aS,7aR)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]propanoic acid is CN1C(=O)[C@H]2CCCC[C@H]2C1CCC(=O)O.
What is the InChIKey of 3-[(3aS,7aR)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]propanoic acid?
The InChIKey is RBTJLDUAYBPPMG-ZDGBYWQASA-N. The full InChI is InChI=1S/C12H19NO3/c1-13-10(6-7-11(14)15)8-4-2-3-5-9(8)12(13)16/h8-10H,2-7H2,1H3,(H,14,15)/t8-,9+,10?/m1/s1.
What are the key properties of 3-[(3aS,7aR)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]propanoic acid?
3-[(3aS,7aR)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]propanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aR)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-1-yl]propanoic acid is sourced from PubChem (CID 138970860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).