3-[(1R)-3,4-dihydro-1H-isochromen-1-yl]azetidine

C12H15NO — CID 122456658

IUPAC3-[(1R)-3,4-dihydro-1H-isochromen-1-yl]azetidine
SMILESc1ccc2c(c1)CCO[C@@H]2C1CNC1
InChIInChI=1S/C12H15NO/c1-2-4-11-9(3-1)5-6-14-12(11)10-7-13-8-10/h1-4,10,12-13H,5-8H2/t12-/m1/s1
InChIKeyRLLDQQWRYQOVBQ-GFCCVEGCSA-N
MW189.26 g/mol
LogP1.52
Rot. Bonds1

About 3-[(1R)-3,4-dihydro-1H-isochromen-1-yl]azetidine

3-[(1R)-3,4-dihydro-1H-isochromen-1-yl]azetidine (PubChem CID 122456658) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-[(1R)-3,4-dihydro-1H-isochromen-1-yl]azetidine.

Molecular Properties

Compound Name3-[(1R)-3,4-dihydro-1H-isochromen-1-yl]azetidine
PubChem CID122456658
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3-[(1R)-3,4-dihydro-1H-isochromen-1-yl]azetidine
SMILESc1ccc2c(c1)CCO[C@@H]2C1CNC1
InChIInChI=1S/C12H15NO/c1-2-4-11-9(3-1)5-6-14-12(11)10-7-13-8-10/h1-4,10,12-13H,5-8H2/t12-/m1/s1
InChIKeyRLLDQQWRYQOVBQ-GFCCVEGCSA-N
XLogP1.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1S)-3,4-dihydro-1H-isochromen-1-yl]azetidine
CID 122456651
2-(3,4-dihydro-1H-isochromen-1-yl)azetidine;sulfane
CID 145138544
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-4,4-difluoropyrrolidine
CID 122456819
(2S)-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-4,4-dimethylpyrrolidine
CID 122456791
(3R)-3-[(1R)-6-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
CID 122493937
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
3-(3,4-dihydro-1H-isochromen-1-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 13275309
5-(oxan-4-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 146304906
(4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline
CID 54260071
1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,4-d][2]benzazepine
CID 66819083
2-(3,4-dihydro-1H-isochromen-1-ylmethoxymethyl)morpholine
CID 114468363

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-3,4-dihydro-1H-isochromen-1-yl]azetidine?
The IUPAC name of 3-[(1R)-3,4-dihydro-1H-isochromen-1-yl]azetidine (CID 122456658) is 3-[(1R)-3,4-dihydro-1H-isochromen-1-yl]azetidine.
What is the SMILES notation for 3-[(1R)-3,4-dihydro-1H-isochromen-1-yl]azetidine?
The canonical SMILES for 3-[(1R)-3,4-dihydro-1H-isochromen-1-yl]azetidine is c1ccc2c(c1)CCO[C@@H]2C1CNC1.
What is the InChIKey of 3-[(1R)-3,4-dihydro-1H-isochromen-1-yl]azetidine?
The InChIKey is RLLDQQWRYQOVBQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H15NO/c1-2-4-11-9(3-1)5-6-14-12(11)10-7-13-8-10/h1-4,10,12-13H,5-8H2/t12-/m1/s1.
What are the key properties of 3-[(1R)-3,4-dihydro-1H-isochromen-1-yl]azetidine?
3-[(1R)-3,4-dihydro-1H-isochromen-1-yl]azetidine has a molecular weight of 189.26 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-3,4-dihydro-1H-isochromen-1-yl]azetidine is sourced from PubChem (CID 122456658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).