1-[(3aR,7aR)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-chloropropan-1-one

C13H22ClNO2 — CID 129499323

IUPAC1-[(3aR,7aR)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-chloropropan-1-one
SMILESCOC[C@]12CCCC[C@H]1CN(C(=O)CCCl)C2
InChIInChI=1S/C13H22ClNO2/c1-17-10-13-6-3-2-4-11(13)8-15(9-13)12(16)5-7-14/h11H,2-10H2,1H3/t11-,13+/m0/s1
InChIKeyJPQYKJYEFSCEAL-WCQYABFASA-N
MW259.78 g/mol
LogP2.28
Rot. Bonds4

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

1-[(3aR,7aR)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-chloropropan-1-one (PubChem CID 129499323) has the molecular formula C13H22ClNO2 and a molecular weight of 259.78 g/mol. Its IUPAC name is 1-[(3aR,7aR)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-chloropropan-1-one.

Molecular Properties

Compound Name1-[(3aR,7aR)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-chloropropan-1-one
PubChem CID129499323
Molecular FormulaC13H22ClNO2
Molecular Weight259.78 g/mol
Exact Mass259.13
IUPAC Name1-[(3aR,7aR)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-chloropropan-1-one
SMILESCOC[C@]12CCCC[C@H]1CN(C(=O)CCCl)C2
InChIInChI=1S/C13H22ClNO2/c1-17-10-13-6-3-2-4-11(13)8-15(9-13)12(16)5-7-14/h11H,2-10H2,1H3/t11-,13+/m0/s1
InChIKeyJPQYKJYEFSCEAL-WCQYABFASA-N
XLogP2.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[(3aR,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-chloropropan-1-one
CID 129497662
[(3aS,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 97421375
[3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(azetidin-3-yl)methanone
CID 121204364
7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-amine
CID 121204312
1-[(3aR,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-aminoethanone
CID 129497799
tert-butyl 7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carboxylate
CID 18335052
3-[7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-oxopropanenitrile
CID 121204294
(2R)-2-[(3aS,6aS)-3a-(methoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]butanoic acid
CID 129495854
2-[[(3aS,6aS)-2-cyclopentyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 97421448
3-chloro-1-(3,4-dimethylpyrrolidin-1-yl)propan-1-one
CID 79183317
1-[(4aS,8aR)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methoxyethanone
CID 97379513
1-[(3aR,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-2-azidoethanone
CID 129499011

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aR)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-chloropropan-1-one?
The IUPAC name of 1-[(3aR,7aR)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-chloropropan-1-one (CID 129499323) is 1-[(3aR,7aR)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-chloropropan-1-one.
What is the SMILES notation for 1-[(3aR,7aR)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-chloropropan-1-one?
The canonical SMILES for 1-[(3aR,7aR)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-chloropropan-1-one is COC[C@]12CCCC[C@H]1CN(C(=O)CCCl)C2.
What is the InChIKey of 1-[(3aR,7aR)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-chloropropan-1-one?
The InChIKey is JPQYKJYEFSCEAL-WCQYABFASA-N. The full InChI is InChI=1S/C13H22ClNO2/c1-17-10-13-6-3-2-4-11(13)8-15(9-13)12(16)5-7-14/h11H,2-10H2,1H3/t11-,13+/m0/s1.
What are the key properties of 1-[(3aR,7aR)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-chloropropan-1-one?
1-[(3aR,7aR)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-chloropropan-1-one has a molecular weight of 259.78 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aR)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]-3-chloropropan-1-one is sourced from PubChem (CID 129499323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).