3-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]oxybenzoic acid

C18H17NO6 — CID 45396767

IUPAC3-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESCC(Oc1cccc(C(=O)O)c1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17NO6/c1-11(25-14-4-2-3-13(8-14)18(21)22)17(20)19-9-12-5-6-15-16(7-12)24-10-23-15/h2-8,11H,9-10H2,1H3,(H,19,20)(H,21,22)
InChIKeyNCAYMAIDICZXGC-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.20
Rot. Bonds6

About 3-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]oxybenzoic acid

3-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]oxybenzoic acid (PubChem CID 45396767) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is 3-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]oxybenzoic acid
PubChem CID45396767
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name3-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]oxybenzoic acid
SMILESCC(Oc1cccc(C(=O)O)c1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17NO6/c1-11(25-14-4-2-3-13(8-14)18(21)22)17(20)19-9-12-5-6-15-16(7-12)24-10-23-15/h2-8,11H,9-10H2,1H3,(H,19,20)(H,21,22)
InChIKeyNCAYMAIDICZXGC-UHFFFAOYSA-N
XLogP2.20
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)propanamide
CID 4615514
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propanoylphenoxy)propanamide
CID 8604764
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)propanamide
CID 7858145
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3,5-dimethylphenoxy)propanamide
CID 1306650
(2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2126779
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-3-methoxybenzamide
CID 110348411
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 7984671
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
CID 7571928
2-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]oxy-N-benzylbenzamide
CID 17430137
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8523677
3-[[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]methyl]benzoic acid
CID 122030769
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8866136

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The IUPAC name of 3-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]oxybenzoic acid (CID 45396767) is 3-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]oxybenzoic acid.
What is the SMILES notation for 3-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The canonical SMILES for 3-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]oxybenzoic acid is CC(Oc1cccc(C(=O)O)c1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]oxybenzoic acid?
The InChIKey is NCAYMAIDICZXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6/c1-11(25-14-4-2-3-13(8-14)18(21)22)17(20)19-9-12-5-6-15-16(7-12)24-10-23-15/h2-8,11H,9-10H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]oxybenzoic acid?
3-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]oxybenzoic acid has a molecular weight of 343.34 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]oxybenzoic acid is sourced from PubChem (CID 45396767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).