1-[(3aR,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-aminoethanone

C11H20N2O2 — CID 129497799

IUPAC1-[(3aR,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-aminoethanone
SMILESNCC(=O)N1C[C@@H]2CCCC[C@]2(CO)C1
InChIInChI=1S/C11H20N2O2/c12-5-10(15)13-6-9-3-1-2-4-11(9,7-13)8-14/h9,14H,1-8,12H2/t9-,11+/m0/s1
InChIKeyHKKOAISZHHFGLX-GXSJLCMTSA-N
MW212.29 g/mol
LogP-0.04
Rot. Bonds2

About 1-[(3aR,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-aminoethanone

1-[(3aR,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-aminoethanone (PubChem CID 129497799) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-[(3aR,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-aminoethanone.

Molecular Properties

Compound Name1-[(3aR,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-aminoethanone
PubChem CID129497799
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name1-[(3aR,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-aminoethanone
SMILESNCC(=O)N1C[C@@H]2CCCC[C@]2(CO)C1
InChIInChI=1S/C11H20N2O2/c12-5-10(15)13-6-9-3-1-2-4-11(9,7-13)8-14/h9,14H,1-8,12H2/t9-,11+/m0/s1
InChIKeyHKKOAISZHHFGLX-GXSJLCMTSA-N
XLogP-0.04
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-aminoethanone?
The IUPAC name of 1-[(3aR,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-aminoethanone (CID 129497799) is 1-[(3aR,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-aminoethanone.
What is the SMILES notation for 1-[(3aR,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-aminoethanone?
The canonical SMILES for 1-[(3aR,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-aminoethanone is NCC(=O)N1C[C@@H]2CCCC[C@]2(CO)C1.
What is the InChIKey of 1-[(3aR,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-aminoethanone?
The InChIKey is HKKOAISZHHFGLX-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H20N2O2/c12-5-10(15)13-6-9-3-1-2-4-11(9,7-13)8-14/h9,14H,1-8,12H2/t9-,11+/m0/s1.
What are the key properties of 1-[(3aR,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-aminoethanone?
1-[(3aR,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-aminoethanone has a molecular weight of 212.29 g/mol, XLogP of -0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-aminoethanone is sourced from PubChem (CID 129497799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).