(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylic acid

C13H12O5 — CID 144816963

IUPAC(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1C[C@@H]1C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H12O5/c14-12(8-6-9(8)13(15)16)7-1-2-10-11(5-7)18-4-3-17-10/h1-2,5,8-9H,3-4,6H2,(H,15,16)/t8-,9?/m0/s1
InChIKeyXIIBVXFJMLLRQL-IENPIDJESA-N
MW248.23 g/mol
LogP1.36
Rot. Bonds3

About (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylic acid

(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylic acid (PubChem CID 144816963) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylic acid
PubChem CID144816963
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1C[C@@H]1C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H12O5/c14-12(8-6-9(8)13(15)16)7-1-2-10-11(5-7)18-4-3-17-10/h1-2,5,8-9H,3-4,6H2,(H,15,16)/t8-,9?/m0/s1
InChIKeyXIIBVXFJMLLRQL-IENPIDJESA-N
XLogP1.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclohexane-1-carboxylic acid
CID 26595670
2-(2,3-dihydro-1-benzofuran-5-carbonyl)cyclopropane-1-carboxylic acid
CID 116918567
methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylate
CID 123193611
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 39244283
2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 43810303
2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carboxylic acid
CID 116918543
2,3-dihydro-1,4-benzodioxin-6-yl-(5-methyloxolan-2-yl)methanone
CID 81330292
(3-aminocyclopentyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 116587227
(2-aminocyclopentyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 116580186
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid
CID 899673

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylic acid?
The IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylic acid (CID 144816963) is (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylic acid is O=C(O)C1C[C@@H]1C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylic acid?
The InChIKey is XIIBVXFJMLLRQL-IENPIDJESA-N. The full InChI is InChI=1S/C13H12O5/c14-12(8-6-9(8)13(15)16)7-1-2-10-11(5-7)18-4-3-17-10/h1-2,5,8-9H,3-4,6H2,(H,15,16)/t8-,9?/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylic acid?
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylic acid has a molecular weight of 248.23 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 144816963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).