cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid

C12H12O4 — CID 39244283

IUPACcis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H12O4/c13-12(14)9-6-8(9)7-1-2-10-11(5-7)16-4-3-15-10/h1-2,5,8-9H,3-4,6H2,(H,13,14)/t8-,9-/m0/s1
InChIKeyUAAGUSBYBOKQCT-IUCAKERBSA-N
MW220.22 g/mol
LogP1.65
Rot. Bonds2

About cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid (PubChem CID 39244283) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
PubChem CID39244283
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Namecis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H12O4/c13-12(14)9-6-8(9)7-1-2-10-11(5-7)16-4-3-15-10/h1-2,5,8-9H,3-4,6H2,(H,13,14)/t8-,9-/m0/s1
InChIKeyUAAGUSBYBOKQCT-IUCAKERBSA-N
XLogP1.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 43810303
2-(2,3-dihydro-1,4-benzodioxin-6-yl)cycloheptane-1-carboxylic acid
CID 81008996
2-(2,3-dihydro-1-benzofuran-5-yl)cyclopropane-1-carboxylic acid
CID 43810297
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 119166419
(2R)-1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 125134182
(2S)-1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 125119978
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-piperazin-1-ylmethanone
CID 119403427
(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]-2-phenylacetic acid
CID 119372319
1-[(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 129467345
cis-(1S,2R)-N-(4-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 96564771
cis-(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 96564617
6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]hexanoic acid
CID 119219981

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid (CID 39244283) is cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid?
The InChIKey is UAAGUSBYBOKQCT-IUCAKERBSA-N. The full InChI is InChI=1S/C12H12O4/c13-12(14)9-6-8(9)7-1-2-10-11(5-7)16-4-3-15-10/h1-2,5,8-9H,3-4,6H2,(H,13,14)/t8-,9-/m0/s1.
What are the key properties of cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid has a molecular weight of 220.22 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 39244283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).