(2R)-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)propanoic acid

C13H16O4 — CID 104875344

IUPAC(2R)-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)propanoic acid
SMILESC[C@@H](OCC1OCCc2ccccc21)C(=O)O
InChIInChI=1S/C13H16O4/c1-9(13(14)15)17-8-12-11-5-3-2-4-10(11)6-7-16-12/h2-5,9,12H,6-8H2,1H3,(H,14,15)/t9-,12?/m1/s1
InChIKeyKVSBLEIZHQJCBY-PKEIRNPWSA-N
MW236.27 g/mol
LogP1.79
Rot. Bonds4

About (2R)-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)propanoic acid

(2R)-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)propanoic acid (PubChem CID 104875344) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2R)-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)propanoic acid
PubChem CID104875344
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(2R)-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)propanoic acid
SMILESC[C@@H](OCC1OCCc2ccccc21)C(=O)O
InChIInChI=1S/C13H16O4/c1-9(13(14)15)17-8-12-11-5-3-2-4-10(11)6-7-16-12/h2-5,9,12H,6-8H2,1H3,(H,14,15)/t9-,12?/m1/s1
InChIKeyKVSBLEIZHQJCBY-PKEIRNPWSA-N
XLogP1.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one
CID 114977062
3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
CID 23288809
3-(3,4-dihydro-1H-isochromen-1-ylmethyl)pentan-2-one
CID 79428811
2-cyclopentyl-3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
CID 115926238
1-(3,4-dihydro-1H-isochromen-1-yl)-3-propan-2-yloxypropan-2-amine
CID 114984419
3-amino-1-(3,4-dihydro-1H-isochromen-1-yl)-5-methylhexan-2-one
CID 116553580
(2R)-2-(2,3-dihydro-1-benzofuran-2-ylmethoxy)propanoic acid
CID 104875432
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylcyclopropyl)ethanone
CID 65421680
methyl 3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfonyl)-2-methylpropanoate
CID 66112919
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-[(2R)-2-hydroxy-3-phenoxypropyl]azanium
CID 7352957
1-cyclopropyl-3-(3,4-dihydro-1H-isochromen-1-yl)-1-methoxypropan-2-one
CID 116709067
2-(3,4-dihydro-1H-isochromen-1-ylmethylsulfanyl)propan-1-ol
CID 115659702

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)propanoic acid?
The IUPAC name of (2R)-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)propanoic acid (CID 104875344) is (2R)-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)propanoic acid.
What is the SMILES notation for (2R)-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)propanoic acid?
The canonical SMILES for (2R)-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)propanoic acid is C[C@@H](OCC1OCCc2ccccc21)C(=O)O.
What is the InChIKey of (2R)-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)propanoic acid?
The InChIKey is KVSBLEIZHQJCBY-PKEIRNPWSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(13(14)15)17-8-12-11-5-3-2-4-10(11)6-7-16-12/h2-5,9,12H,6-8H2,1H3,(H,14,15)/t9-,12?/m1/s1.
What are the key properties of (2R)-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)propanoic acid?
(2R)-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)propanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dihydro-1H-isochromen-1-ylmethoxy)propanoic acid is sourced from PubChem (CID 104875344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).