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

C11H18N4O2 — CID 129499011

IUPAC1-[(3aR,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-azidoethanone
SMILES[N-]=[N+]=NCC(=O)N1C[C@@H]2CCCC[C@@]2(CO)C1
InChIInChI=1S/C11H18N4O2/c12-14-13-5-10(17)15-6-9-3-1-2-4-11(9,7-15)8-16/h9,16H,1-8H2/t9-,11-/m0/s1
InChIKeyJAMHTIXHJPZXIK-ONGXEEELSA-N
MW238.29 g/mol
LogP1.31
Rot. Bonds3

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

1-[(3aR,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-azidoethanone (PubChem CID 129499011) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-[(3aR,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-azidoethanone.

Molecular Properties

Compound Name1-[(3aR,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-azidoethanone
PubChem CID129499011
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name1-[(3aR,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-azidoethanone
SMILES[N-]=[N+]=NCC(=O)N1C[C@@H]2CCCC[C@@]2(CO)C1
InChIInChI=1S/C11H18N4O2/c12-14-13-5-10(17)15-6-9-3-1-2-4-11(9,7-15)8-16/h9,16H,1-8H2/t9-,11-/m0/s1
InChIKeyJAMHTIXHJPZXIK-ONGXEEELSA-N
XLogP1.31
TPSA89.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[(3aR,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-aminoethanone
CID 129497799
3-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-oxopropanenitrile
CID 121204294
(2S)-1-[(3aR,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-chloropropan-1-one
CID 129497664
[(3aS,7aS)-2-amino-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methanol
CID 129497472
2-azido-1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 129498132
1-[(3aR,7aR)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-chloropropan-1-one
CID 129499323
2-azido-1-[(3S)-3-(difluoromethyl)piperidin-1-yl]ethanone
CID 129497274
[(3aS,6aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-ethylpyrimidin-5-yl)methanone
CID 72930329
2-azido-1-[2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 121201498
2-[(3aS,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carbonyl]-7-fluorochromen-4-one
CID 166283648
1-[(3aR,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-chloropropan-1-one
CID 129497662
tert-butyl 7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carboxylate
CID 18335052

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-azidoethanone?
The IUPAC name of 1-[(3aR,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-azidoethanone (CID 129499011) is 1-[(3aR,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-azidoethanone.
What is the SMILES notation for 1-[(3aR,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-azidoethanone?
The canonical SMILES for 1-[(3aR,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-azidoethanone is [N-]=[N+]=NCC(=O)N1C[C@@H]2CCCC[C@@]2(CO)C1.
What is the InChIKey of 1-[(3aR,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-azidoethanone?
The InChIKey is JAMHTIXHJPZXIK-ONGXEEELSA-N. The full InChI is InChI=1S/C11H18N4O2/c12-14-13-5-10(17)15-6-9-3-1-2-4-11(9,7-15)8-16/h9,16H,1-8H2/t9-,11-/m0/s1.
What are the key properties of 1-[(3aR,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-azidoethanone?
1-[(3aR,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-azidoethanone has a molecular weight of 238.29 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-azidoethanone is sourced from PubChem (CID 129499011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).