4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid

C12H15NO4 — CID 40895940

IUPAC4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESC[C@@H](Oc1ccc(C(=O)O)cc1)C(=O)N(C)C
InChIInChI=1S/C12H15NO4/c1-8(11(14)13(2)3)17-10-6-4-9(5-7-10)12(15)16/h4-8H,1-3H3,(H,15,16)/t8-/m1/s1
InChIKeyPDKUCNCBQKZYIC-MRVPVSSYSA-N
MW237.25 g/mol
LogP1.24
Rot. Bonds4

About 4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid

4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid (PubChem CID 40895940) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
PubChem CID40895940
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESC[C@@H](Oc1ccc(C(=O)O)cc1)C(=O)N(C)C
InChIInChI=1S/C12H15NO4/c1-8(11(14)13(2)3)17-10-6-4-9(5-7-10)12(15)16/h4-8H,1-3H3,(H,15,16)/t8-/m1/s1
InChIKeyPDKUCNCBQKZYIC-MRVPVSSYSA-N
XLogP1.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[6-[1-(dimethylamino)-1-oxopropan-2-yl]oxynaphthalen-2-yl]benzoic acid
CID 172666229
N,N-dimethyl-2-(4-propanoylphenoxy)propanamide
CID 43085562
2-amino-5-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 107076929
2-(4-cyanophenoxy)-N,N-dimethylpropanamide
CID 17400502
N,N-dimethyl-2-(4-nitrophenoxy)propanamide
CID 43887389
4-amino-3-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43379835
2-[4-(1-hydroxypropyl)phenoxy]-N,N-dimethylpropanamide
CID 43504470
2-[4-[(tert-butylamino)methyl]phenoxy]-N,N-dimethylpropanamide
CID 63062524
N,N-dimethyl-2-[4-(3-oxobutyl)phenoxy]propanamide
CID 43085576
4-butan-2-yloxybenzoic acid
CID 5132695
4-[1-(dimethylamino)-1-oxopropan-2-yl]benzoic acid;ethane
CID 143679976
4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-nitrobenzoic acid
CID 43216805

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The IUPAC name of 4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid (CID 40895940) is 4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid.
What is the SMILES notation for 4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The canonical SMILES for 4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid is C[C@@H](Oc1ccc(C(=O)O)cc1)C(=O)N(C)C.
What is the InChIKey of 4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The InChIKey is PDKUCNCBQKZYIC-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8(11(14)13(2)3)17-10-6-4-9(5-7-10)12(15)16/h4-8H,1-3H3,(H,15,16)/t8-/m1/s1.
What are the key properties of 4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid?
4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid is sourced from PubChem (CID 40895940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).