2-[3-[[[(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]methyl]phenoxy]acetic acid

C21H21NO6 — CID 125131749

IUPAC2-[3-[[[(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CNC(=O)[C@@H]2C[C@@H]2c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H21NO6/c23-20(24)12-28-15-3-1-2-13(8-15)11-22-21(25)17-10-16(17)14-4-5-18-19(9-14)27-7-6-26-18/h1-5,8-9,16-17H,6-7,10-12H2,(H,22,25)(H,23,24)/t16-,17-/m1/s1
InChIKeyKNBXNUAPIFCEJF-IAGOWNOFSA-N
MW383.40 g/mol
LogP2.34
Rot. Bonds7

About 2-[3-[[[(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]methyl]phenoxy]acetic acid

2-[3-[[[(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]methyl]phenoxy]acetic acid (PubChem CID 125131749) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-[3-[[[(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[[(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]methyl]phenoxy]acetic acid
PubChem CID125131749
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name2-[3-[[[(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CNC(=O)[C@@H]2C[C@@H]2c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H21NO6/c23-20(24)12-28-15-3-1-2-13(8-15)11-22-21(25)17-10-16(17)14-4-5-18-19(9-14)27-7-6-26-18/h1-5,8-9,16-17H,6-7,10-12H2,(H,22,25)(H,23,24)/t16-,17-/m1/s1
InChIKeyKNBXNUAPIFCEJF-IAGOWNOFSA-N
XLogP2.34
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[[[(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[3-[[[2-(2,4-dichlorophenyl)cyclopropanecarbonyl]amino]methyl]phenoxy]acetic acid
CID 119246486
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-4-pyridinyl)methyl]cyclopropane-1-carboxamide
CID 102554718
2-[3-[[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]methyl]phenoxy]acetic acid
CID 125150216
2-[3-[[[(3R)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]methyl]phenoxy]acetic acid
CID 125150215
(2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-methoxyphenyl)methyl]-5-oxooxolane-3-carboxamide
CID 95166716
7-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]heptanoic acid
CID 119227407
6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]hexanoic acid
CID 119219981
2-[3-[(spiro[2.2]pentane-2-carbonylamino)methyl]phenoxy]acetic acid
CID 122107946
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylcyclopropane-1-carboxamide
CID 2862795
2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 43810303
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxylic acid
CID 39244283
2-[[3-[2-(ethylamino)-2-oxoethoxy]phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119187254

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[[(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]methyl]phenoxy]acetic acid (CID 125131749) is 2-[3-[[[(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[[(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[[(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]methyl]phenoxy]acetic acid is O=C(O)COc1cccc(CNC(=O)[C@@H]2C[C@@H]2c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 2-[3-[[[(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]methyl]phenoxy]acetic acid?
The InChIKey is KNBXNUAPIFCEJF-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H21NO6/c23-20(24)12-28-15-3-1-2-13(8-15)11-22-21(25)17-10-16(17)14-4-5-18-19(9-14)27-7-6-26-18/h1-5,8-9,16-17H,6-7,10-12H2,(H,22,25)(H,23,24)/t16-,17-/m1/s1.
What are the key properties of 2-[3-[[[(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]methyl]phenoxy]acetic acid?
2-[3-[[[(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]methyl]phenoxy]acetic acid has a molecular weight of 383.40 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 125131749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).