2-[3-[1-(dimethylamino)-1-oxopropan-2-yl]oxyphenyl]acetic acid

C13H17NO4 — CID 61398210

IUPAC2-[3-[1-(dimethylamino)-1-oxopropan-2-yl]oxyphenyl]acetic acid
SMILESCC(Oc1cccc(CC(=O)O)c1)C(=O)N(C)C
InChIInChI=1S/C13H17NO4/c1-9(13(17)14(2)3)18-11-6-4-5-10(7-11)8-12(15)16/h4-7,9H,8H2,1-3H3,(H,15,16)
InChIKeyIKWQUNVPUGAOBW-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.17
Rot. Bonds5

About 2-[3-[1-(dimethylamino)-1-oxopropan-2-yl]oxyphenyl]acetic acid

2-[3-[1-(dimethylamino)-1-oxopropan-2-yl]oxyphenyl]acetic acid (PubChem CID 61398210) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[3-[1-(dimethylamino)-1-oxopropan-2-yl]oxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-(dimethylamino)-1-oxopropan-2-yl]oxyphenyl]acetic acid
PubChem CID61398210
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[3-[1-(dimethylamino)-1-oxopropan-2-yl]oxyphenyl]acetic acid
SMILESCC(Oc1cccc(CC(=O)O)c1)C(=O)N(C)C
InChIInChI=1S/C13H17NO4/c1-9(13(17)14(2)3)18-11-6-4-5-10(7-11)8-12(15)16/h4-7,9H,8H2,1-3H3,(H,15,16)
InChIKeyIKWQUNVPUGAOBW-UHFFFAOYSA-N
XLogP1.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[1-oxo-1-(pentylamino)propan-2-yl]oxyphenyl]acetic acid
CID 61398251
2-(3-bromophenoxy)-N,N-dimethylpropanamide
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2-[3-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxyphenyl]acetic acid
CID 61398270
2-(3-fluorooxyphenyl)acetic acid
CID 69494655
2-[3-(1,1-difluoro-2-methylpropoxy)phenyl]acetic acid
CID 70526950
(2S)-2-(3-ethylphenoxy)propanoic acid
CID 10845483
2-(3-trimethylsilyloxyphenyl)acetic acid
CID 167737399
2-[3-(3-methoxyphenoxy)phenyl]acetic acid
CID 19421788
2-[3-(3-methyl-2-oxobutyl)phenyl]acetic acid
CID 21340968
2-[3-[2-[ethyl(methyl)amino]-2-oxoethoxy]phenyl]acetic acid
CID 61398190
4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 40895940
2-[3-(bromomethoxy)phenyl]acetic acid
CID 151200250

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(dimethylamino)-1-oxopropan-2-yl]oxyphenyl]acetic acid?
The IUPAC name of 2-[3-[1-(dimethylamino)-1-oxopropan-2-yl]oxyphenyl]acetic acid (CID 61398210) is 2-[3-[1-(dimethylamino)-1-oxopropan-2-yl]oxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[1-(dimethylamino)-1-oxopropan-2-yl]oxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[1-(dimethylamino)-1-oxopropan-2-yl]oxyphenyl]acetic acid is CC(Oc1cccc(CC(=O)O)c1)C(=O)N(C)C.
What is the InChIKey of 2-[3-[1-(dimethylamino)-1-oxopropan-2-yl]oxyphenyl]acetic acid?
The InChIKey is IKWQUNVPUGAOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(13(17)14(2)3)18-11-6-4-5-10(7-11)8-12(15)16/h4-7,9H,8H2,1-3H3,(H,15,16).
What are the key properties of 2-[3-[1-(dimethylamino)-1-oxopropan-2-yl]oxyphenyl]acetic acid?
2-[3-[1-(dimethylamino)-1-oxopropan-2-yl]oxyphenyl]acetic acid has a molecular weight of 251.28 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(dimethylamino)-1-oxopropan-2-yl]oxyphenyl]acetic acid is sourced from PubChem (CID 61398210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).