2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid

C16H21NO4 — CID 102659611

IUPAC2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(CC2OCCc3ccccc32)C1
InChIInChI=1S/C16H21NO4/c1-16(21-9-15(18)19)10-17(11-16)8-14-13-5-3-2-4-12(13)6-7-20-14/h2-5,14H,6-11H2,1H3,(H,18,19)
InChIKeyLAHYCAYPGYLEKR-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.48
Rot. Bonds5

About 2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid

2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102659611) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102659611
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(CC2OCCc3ccccc32)C1
InChIInChI=1S/C16H21NO4/c1-16(21-9-15(18)19)10-17(11-16)8-14-13-5-3-2-4-12(13)6-7-20-14/h2-5,14H,6-11H2,1H3,(H,18,19)
InChIKeyLAHYCAYPGYLEKR-UHFFFAOYSA-N
XLogP1.48
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
CID 23288809
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylpiperidin-4-ol
CID 114502722
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylcyclopropyl)ethanone
CID 65421680
(2R)-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)propanoic acid
CID 104875344
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 83193190
1-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-yl)-1-methoxypropan-2-one
CID 116709067
1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one
CID 114977062
1-cyclohexylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-one
CID 65139975
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpiperidin-4-ol
CID 114511190
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentane-1-carboxylic acid
CID 79425894
(3S)-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidin-3-amine
CID 115302560
2-[1-(2,3-dihydro-1-benzofuran-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657573

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid (CID 102659611) is 2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(CC2OCCc3ccccc32)C1.
What is the InChIKey of 2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is LAHYCAYPGYLEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(21-9-15(18)19)10-17(11-16)8-14-13-5-3-2-4-12(13)6-7-20-14/h2-5,14H,6-11H2,1H3,(H,18,19).
What are the key properties of 2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 291.35 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102659611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).