(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine

C13H17NO — CID 165068401

IUPAC(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine
SMILESCc1ccc2c(c1)CCO[C@@H]2[C@@H]1CCN1
InChIInChI=1S/C13H17NO/c1-9-2-3-11-10(8-9)5-7-15-13(11)12-4-6-14-12/h2-3,8,12-14H,4-7H2,1H3/t12-,13-/m0/s1
InChIKeyAGOBIIGTZZDGLK-STQMWFEESA-N
MW203.28 g/mol
LogP1.97
Rot. Bonds1

About (2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine

(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine (PubChem CID 165068401) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is (2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine.

Molecular Properties

Compound Name(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine
PubChem CID165068401
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine
SMILESCc1ccc2c(c1)CCO[C@@H]2[C@@H]1CCN1
InChIInChI=1S/C13H17NO/c1-9-2-3-11-10(8-9)5-7-15-13(11)12-4-6-14-12/h2-3,8,12-14H,4-7H2,1H3/t12-,13-/m0/s1
InChIKeyAGOBIIGTZZDGLK-STQMWFEESA-N
XLogP1.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2R)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine
CID 165068397
(2S)-2-[(1S)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine;(2S)-2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]azetidine
CID 158515907
2-(3,4-dihydro-1H-isochromen-1-yl)azetidine;sulfane
CID 145138544
(2R)-2-[(1R)-6-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
CID 122456753
2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
CID 122456666
(3R)-3-[(1R)-6-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
CID 122493937
(1S)-6-methyl-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 42054854
1-tert-butyl-6-methyl-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 45158331
(2S)-2-[(1S)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]pyrrolidine
CID 122456694
6-methyl-1-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 52983529
(2S)-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine
CID 122456791
ethane;5-methyl-2,3-dihydro-1H-inden-1-amine;1,3-xylene
CID 162687970

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine?
The IUPAC name of (2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine (CID 165068401) is (2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine.
What is the SMILES notation for (2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine?
The canonical SMILES for (2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine is Cc1ccc2c(c1)CCO[C@@H]2[C@@H]1CCN1.
What is the InChIKey of (2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine?
The InChIKey is AGOBIIGTZZDGLK-STQMWFEESA-N. The full InChI is InChI=1S/C13H17NO/c1-9-2-3-11-10(8-9)5-7-15-13(11)12-4-6-14-12/h2-3,8,12-14H,4-7H2,1H3/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine?
(2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine has a molecular weight of 203.28 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-6-methyl-3,4-dihydro-1H-isochromen-1-yl]azetidine is sourced from PubChem (CID 165068401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).