2-[(1R,3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]propan-2-ol

C12H23NO — CID 11991877

IUPAC2-[(1R,3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]propan-2-ol
SMILESCN1C[C@@H]2CCCC[C@H]2[C@@H]1C(C)(C)O
InChIInChI=1S/C12H23NO/c1-12(2,14)11-10-7-5-4-6-9(10)8-13(11)3/h9-11,14H,4-8H2,1-3H3/t9-,10+,11+/m0/s1
InChIKeyYHFWBPQJUVUIDU-HBNTYKKESA-N
MW197.32 g/mol
LogP1.88
Rot. Bonds1

About 2-[(1R,3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]propan-2-ol

2-[(1R,3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]propan-2-ol (PubChem CID 11991877) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 2-[(1R,3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(1R,3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]propan-2-ol
PubChem CID11991877
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name2-[(1R,3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]propan-2-ol
SMILESCN1C[C@@H]2CCCC[C@H]2[C@@H]1C(C)(C)O
InChIInChI=1S/C12H23NO/c1-12(2,14)11-10-7-5-4-6-9(10)8-13(11)3/h9-11,14H,4-8H2,1-3H3/t9-,10+,11+/m0/s1
InChIKeyYHFWBPQJUVUIDU-HBNTYKKESA-N
XLogP1.88
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]propan-2-ol?
The IUPAC name of 2-[(1R,3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]propan-2-ol (CID 11991877) is 2-[(1R,3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]propan-2-ol.
What is the SMILES notation for 2-[(1R,3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]propan-2-ol?
The canonical SMILES for 2-[(1R,3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]propan-2-ol is CN1C[C@@H]2CCCC[C@H]2[C@@H]1C(C)(C)O.
What is the InChIKey of 2-[(1R,3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]propan-2-ol?
The InChIKey is YHFWBPQJUVUIDU-HBNTYKKESA-N. The full InChI is InChI=1S/C12H23NO/c1-12(2,14)11-10-7-5-4-6-9(10)8-13(11)3/h9-11,14H,4-8H2,1-3H3/t9-,10+,11+/m0/s1.
What are the key properties of 2-[(1R,3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]propan-2-ol?
2-[(1R,3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]propan-2-ol has a molecular weight of 197.32 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]propan-2-ol is sourced from PubChem (CID 11991877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).