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

C13H22N2O2 — CID 43596127

IUPAC[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(oxolan-2-yl)methanone
SMILESNC1CC[C@@H]2CN(C(=O)C3CCCO3)C[C@@H]2C1
InChIInChI=1S/C13H22N2O2/c14-11-4-3-9-7-15(8-10(9)6-11)13(16)12-2-1-5-17-12/h9-12H,1-8,14H2/t9-,10+,11?,12?/m1/s1
InChIKeyUMNBVHRXGNPADK-QKEWWQLBSA-N
MW238.33 g/mol
LogP0.75
Rot. Bonds1

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

[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(oxolan-2-yl)methanone (PubChem CID 43596127) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(oxolan-2-yl)methanone
PubChem CID43596127
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(oxolan-2-yl)methanone
SMILESNC1CC[C@@H]2CN(C(=O)C3CCCO3)C[C@@H]2C1
InChIInChI=1S/C13H22N2O2/c14-11-4-3-9-7-15(8-10(9)6-11)13(16)12-2-1-5-17-12/h9-12H,1-8,14H2/t9-,10+,11?,12?/m1/s1
InChIKeyUMNBVHRXGNPADK-QKEWWQLBSA-N
XLogP0.75
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(oxolan-2-yl)methanone (CID 43596127) is [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(oxolan-2-yl)methanone is NC1CC[C@@H]2CN(C(=O)C3CCCO3)C[C@@H]2C1.
What is the InChIKey of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(oxolan-2-yl)methanone?
The InChIKey is UMNBVHRXGNPADK-QKEWWQLBSA-N. The full InChI is InChI=1S/C13H22N2O2/c14-11-4-3-9-7-15(8-10(9)6-11)13(16)12-2-1-5-17-12/h9-12H,1-8,14H2/t9-,10+,11?,12?/m1/s1.
What are the key properties of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(oxolan-2-yl)methanone?
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(oxolan-2-yl)methanone has a molecular weight of 238.33 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 43596127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).