(2R)-2-[(3aS,7aS)-1,3,3a,7a-tetrahydroisoindol-2-yl]butan-1-ol

C12H19NO — CID 97046846

IUPAC(2R)-2-[(3aS,7aS)-1,3,3a,7a-tetrahydroisoindol-2-yl]butan-1-ol
SMILESCC[C@H](CO)N1C[C@H]2C=CC=C[C@@H]2C1
InChIInChI=1S/C12H19NO/c1-2-12(9-14)13-7-10-5-3-4-6-11(10)8-13/h3-6,10-12,14H,2,7-9H2,1H3/t10-,11-,12-/m1/s1
InChIKeyQUSZGXMATUWFNS-IJLUTSLNSA-N
MW193.29 g/mol
LogP1.43
Rot. Bonds3

About (2R)-2-[(3aS,7aS)-1,3,3a,7a-tetrahydroisoindol-2-yl]butan-1-ol

(2R)-2-[(3aS,7aS)-1,3,3a,7a-tetrahydroisoindol-2-yl]butan-1-ol (PubChem CID 97046846) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (2R)-2-[(3aS,7aS)-1,3,3a,7a-tetrahydroisoindol-2-yl]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[(3aS,7aS)-1,3,3a,7a-tetrahydroisoindol-2-yl]butan-1-ol
PubChem CID97046846
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(2R)-2-[(3aS,7aS)-1,3,3a,7a-tetrahydroisoindol-2-yl]butan-1-ol
SMILESCC[C@H](CO)N1C[C@H]2C=CC=C[C@@H]2C1
InChIInChI=1S/C12H19NO/c1-2-12(9-14)13-7-10-5-3-4-6-11(10)8-13/h3-6,10-12,14H,2,7-9H2,1H3/t10-,11-,12-/m1/s1
InChIKeyQUSZGXMATUWFNS-IJLUTSLNSA-N
XLogP1.43
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aS,7aS)-1,3,3a,7a-tetrahydroisoindol-2-yl]butan-1-ol?
The IUPAC name of (2R)-2-[(3aS,7aS)-1,3,3a,7a-tetrahydroisoindol-2-yl]butan-1-ol (CID 97046846) is (2R)-2-[(3aS,7aS)-1,3,3a,7a-tetrahydroisoindol-2-yl]butan-1-ol.
What is the SMILES notation for (2R)-2-[(3aS,7aS)-1,3,3a,7a-tetrahydroisoindol-2-yl]butan-1-ol?
The canonical SMILES for (2R)-2-[(3aS,7aS)-1,3,3a,7a-tetrahydroisoindol-2-yl]butan-1-ol is CC[C@H](CO)N1C[C@H]2C=CC=C[C@@H]2C1.
What is the InChIKey of (2R)-2-[(3aS,7aS)-1,3,3a,7a-tetrahydroisoindol-2-yl]butan-1-ol?
The InChIKey is QUSZGXMATUWFNS-IJLUTSLNSA-N. The full InChI is InChI=1S/C12H19NO/c1-2-12(9-14)13-7-10-5-3-4-6-11(10)8-13/h3-6,10-12,14H,2,7-9H2,1H3/t10-,11-,12-/m1/s1.
What are the key properties of (2R)-2-[(3aS,7aS)-1,3,3a,7a-tetrahydroisoindol-2-yl]butan-1-ol?
(2R)-2-[(3aS,7aS)-1,3,3a,7a-tetrahydroisoindol-2-yl]butan-1-ol has a molecular weight of 193.29 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3aS,7aS)-1,3,3a,7a-tetrahydroisoindol-2-yl]butan-1-ol is sourced from PubChem (CID 97046846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).