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

C14H26N2O — CID 43596073

IUPAC1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylpentan-1-one
SMILESCC(C)CCC(=O)N1C[C@H]2CCC(N)C[C@H]2C1
InChIInChI=1S/C14H26N2O/c1-10(2)3-6-14(17)16-8-11-4-5-13(15)7-12(11)9-16/h10-13H,3-9,15H2,1-2H3/t11-,12+,13?/m1/s1
InChIKeyVHIJFNJKBPXYER-OJRHAOMCSA-N
MW238.37 g/mol
LogP2.01
Rot. Bonds3

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

1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylpentan-1-one (PubChem CID 43596073) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylpentan-1-one
PubChem CID43596073
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylpentan-1-one
SMILESCC(C)CCC(=O)N1C[C@H]2CCC(N)C[C@H]2C1
InChIInChI=1S/C14H26N2O/c1-10(2)3-6-14(17)16-8-11-4-5-13(15)7-12(11)9-16/h10-13H,3-9,15H2,1-2H3/t11-,12+,13?/m1/s1
InChIKeyVHIJFNJKBPXYER-OJRHAOMCSA-N
XLogP2.01
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-4-methylpentan-1-one?
The IUPAC name of 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylpentan-1-one (CID 43596073) is 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylpentan-1-one.
What is the SMILES notation for 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylpentan-1-one?
The canonical SMILES for 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylpentan-1-one is CC(C)CCC(=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]-4-methylpentan-1-one?
The InChIKey is VHIJFNJKBPXYER-OJRHAOMCSA-N. The full InChI is InChI=1S/C14H26N2O/c1-10(2)3-6-14(17)16-8-11-4-5-13(15)7-12(11)9-16/h10-13H,3-9,15H2,1-2H3/t11-,12+,13?/m1/s1.
What are the key properties of 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylpentan-1-one?
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylpentan-1-one has a molecular weight of 238.37 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 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]-4-methylpentan-1-one is sourced from PubChem (CID 43596073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).