(2R)-2-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]propanoic acid

C11H11ClO5 — CID 104875465

IUPAC(2R)-2-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]propanoic acid
SMILESC[C@@H](OCc1cc(Cl)c2c(c1)OCO2)C(=O)O
InChIInChI=1S/C11H11ClO5/c1-6(11(13)14)15-4-7-2-8(12)10-9(3-7)16-5-17-10/h2-3,6H,4-5H2,1H3,(H,13,14)/t6-/m1/s1
InChIKeyLFWOQQNFGZINTG-ZCFIWIBFSA-N
MW258.66 g/mol
LogP2.06
Rot. Bonds4

About (2R)-2-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]propanoic acid

(2R)-2-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]propanoic acid (PubChem CID 104875465) has the molecular formula C11H11ClO5 and a molecular weight of 258.66 g/mol. Its IUPAC name is (2R)-2-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]propanoic acid
PubChem CID104875465
Molecular FormulaC11H11ClO5
Molecular Weight258.66 g/mol
Exact Mass258.03
IUPAC Name(2R)-2-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]propanoic acid
SMILESC[C@@H](OCc1cc(Cl)c2c(c1)OCO2)C(=O)O
InChIInChI=1S/C11H11ClO5/c1-6(11(13)14)15-4-7-2-8(12)10-9(3-7)16-5-17-10/h2-3,6H,4-5H2,1H3,(H,13,14)/t6-/m1/s1
InChIKeyLFWOQQNFGZINTG-ZCFIWIBFSA-N
XLogP2.06
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate
CID 60780671
5-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]pyridine-3-carboxylic acid
CID 63850150
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 24557490
ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-propan-2-ylamino]acetate
CID 62027762
6-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-4-methylhexanoic acid
CID 65290176
2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]propan-1-ol
CID 113344617
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-(4-propanoylphenoxy)acetate
CID 7603501
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-acetamido-3-methylbutanoate
CID 42929012
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid
CID 43803679
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid
CID 43143716
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoic acid
CID 93303357
(7-chloro-1,3-benzodioxol-5-yl)methyl 3-phenoxybenzoate
CID 7603481

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]propanoic acid?
The IUPAC name of (2R)-2-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]propanoic acid (CID 104875465) is (2R)-2-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]propanoic acid?
The canonical SMILES for (2R)-2-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]propanoic acid is C[C@@H](OCc1cc(Cl)c2c(c1)OCO2)C(=O)O.
What is the InChIKey of (2R)-2-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]propanoic acid?
The InChIKey is LFWOQQNFGZINTG-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H11ClO5/c1-6(11(13)14)15-4-7-2-8(12)10-9(3-7)16-5-17-10/h2-3,6H,4-5H2,1H3,(H,13,14)/t6-/m1/s1.
What are the key properties of (2R)-2-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]propanoic acid?
(2R)-2-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]propanoic acid has a molecular weight of 258.66 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]propanoic acid is sourced from PubChem (CID 104875465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).