3-acetamido-4-[[(2S)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid

C17H22N2O5 — CID 71207242

IUPAC3-acetamido-4-[[(2S)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid
SMILESCCC(=O)N1CCC[C@H]1COc1ccc(C(=O)O)cc1NC(C)=O
InChIInChI=1S/C17H22N2O5/c1-3-16(21)19-8-4-5-13(19)10-24-15-7-6-12(17(22)23)9-14(15)18-11(2)20/h6-7,9,13H,3-5,8,10H2,1-2H3,(H,18,20)(H,22,23)/t13-/m0/s1
InChIKeyIMALOUMKWPCGNG-ZDUSSCGKSA-N
MW334.37 g/mol
LogP2.12
Rot. Bonds6

About 3-acetamido-4-[[(2S)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid

3-acetamido-4-[[(2S)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 71207242) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 3-acetamido-4-[[(2S)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-acetamido-4-[[(2S)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid
PubChem CID71207242
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name3-acetamido-4-[[(2S)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid
SMILESCCC(=O)N1CCC[C@H]1COc1ccc(C(=O)O)cc1NC(C)=O
InChIInChI=1S/C17H22N2O5/c1-3-16(21)19-8-4-5-13(19)10-24-15-7-6-12(17(22)23)9-14(15)18-11(2)20/h6-7,9,13H,3-5,8,10H2,1-2H3,(H,18,20)(H,22,23)/t13-/m0/s1
InChIKeyIMALOUMKWPCGNG-ZDUSSCGKSA-N
XLogP2.12
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 142036385
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CID 50846453
4-[(1-propanoylpyrrolidin-2-yl)methoxy]-N-propan-2-ylbenzamide
CID 50846264
4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylic acid
CID 69334242
4-[[(2S,4R)-4-hydroxy-1-propanoylpyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid
CID 71215092
N-(5-acetyl-2-ethoxyphenyl)-2-(hydroxymethyl)piperidine-1-carboxamide
CID 72902474
3-chloro-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 20738095
(2S)-2-[(5-amino-2-methoxyphenoxy)methyl]pyrrolidine-1-carboxylic acid
CID 69082020
3-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid
CID 61207097
N-[5-acetyl-2-(oxiran-2-ylmethoxy)phenyl]acetamide
CID 141041988
3-amino-4-[[1-[2-[5-[(2-bromophenyl)carbamoylamino]-6-methoxy-2-pyridinyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 20738077
3-fluoro-4-[(1-methylpiperidin-2-yl)methoxy]benzoic acid
CID 65469618

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-[[(2S)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid?
The IUPAC name of 3-acetamido-4-[[(2S)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid (CID 71207242) is 3-acetamido-4-[[(2S)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-acetamido-4-[[(2S)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid?
The canonical SMILES for 3-acetamido-4-[[(2S)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid is CCC(=O)N1CCC[C@H]1COc1ccc(C(=O)O)cc1NC(C)=O.
What is the InChIKey of 3-acetamido-4-[[(2S)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid?
The InChIKey is IMALOUMKWPCGNG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-3-16(21)19-8-4-5-13(19)10-24-15-7-6-12(17(22)23)9-14(15)18-11(2)20/h6-7,9,13H,3-5,8,10H2,1-2H3,(H,18,20)(H,22,23)/t13-/m0/s1.
What are the key properties of 3-acetamido-4-[[(2S)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid?
3-acetamido-4-[[(2S)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 334.37 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-[[(2S)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 71207242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).