1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-ethoxypropan-1-one

C13H24N2O2 — CID 55091550

IUPAC1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-ethoxypropan-1-one
SMILESCCOCCC(=O)N1C[C@H]2CCC(N)C[C@H]2C1
InChIInChI=1S/C13H24N2O2/c1-2-17-6-5-13(16)15-8-10-3-4-12(14)7-11(10)9-15/h10-12H,2-9,14H2,1H3/t10-,11+,12?/m1/s1
InChIKeyWHEYSVCKJKINFC-UBNQGINQSA-N
MW240.35 g/mol
LogP1.00
Rot. Bonds4

About 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-ethoxypropan-1-one

1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-ethoxypropan-1-one (PubChem CID 55091550) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-ethoxypropan-1-one.

Molecular Properties

Compound Name1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-ethoxypropan-1-one
PubChem CID55091550
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-ethoxypropan-1-one
SMILESCCOCCC(=O)N1C[C@H]2CCC(N)C[C@H]2C1
InChIInChI=1S/C13H24N2O2/c1-2-17-6-5-13(16)15-8-10-3-4-12(14)7-11(10)9-15/h10-12H,2-9,14H2,1H3/t10-,11+,12?/m1/s1
InChIKeyWHEYSVCKJKINFC-UBNQGINQSA-N
XLogP1.00
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]octan-1-one
CID 43596223
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]decan-1-one
CID 65428472
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylpentan-1-one
CID 43596073
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
CID 61277574
3-ethoxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66291781
tert-butyl 5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 83487964
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-propoxypropan-1-one
CID 66212186
1-[(3R)-3-aminopiperidin-1-yl]-4-ethoxybutan-1-one
CID 102978557
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(tetrazol-1-yl)ethanone
CID 43596168
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 66477117
1-(3-ethoxypropanoyl)piperidine-4-carboxylic acid
CID 53211434
1-[3-amino-5-(cyclopropylmethyl)piperidin-1-yl]butan-1-one
CID 83989168

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-ethoxypropan-1-one?
The IUPAC name of 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-ethoxypropan-1-one (CID 55091550) is 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-ethoxypropan-1-one.
What is the SMILES notation for 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-ethoxypropan-1-one?
The canonical SMILES for 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-ethoxypropan-1-one is CCOCCC(=O)N1C[C@H]2CCC(N)C[C@H]2C1.
What is the InChIKey of 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-ethoxypropan-1-one?
The InChIKey is WHEYSVCKJKINFC-UBNQGINQSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-2-17-6-5-13(16)15-8-10-3-4-12(14)7-11(10)9-15/h10-12H,2-9,14H2,1H3/t10-,11+,12?/m1/s1.
What are the key properties of 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-ethoxypropan-1-one?
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-ethoxypropan-1-one has a molecular weight of 240.35 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-ethoxypropan-1-one is sourced from PubChem (CID 55091550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).