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

C17H24N2O4 — CID 71207212

IUPAC4-[[(2S)-4-(dimethylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid
SMILESCCC(=O)N1CC(N(C)C)C[C@H]1COc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H24N2O4/c1-4-16(20)19-10-13(18(2)3)9-14(19)11-23-15-7-5-12(6-8-15)17(21)22/h5-8,13-14H,4,9-11H2,1-3H3,(H,21,22)/t13?,14-/m0/s1
InChIKeyWHSZWMVMYKUIAI-KZUDCZAMSA-N
MW320.39 g/mol
LogP1.70
Rot. Bonds6

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

4-[[(2S)-4-(dimethylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 71207212) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-[[(2S)-4-(dimethylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-4-(dimethylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid
PubChem CID71207212
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name4-[[(2S)-4-(dimethylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid
SMILESCCC(=O)N1CC(N(C)C)C[C@H]1COc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H24N2O4/c1-4-16(20)19-10-13(18(2)3)9-14(19)11-23-15-7-5-12(6-8-15)17(21)22/h5-8,13-14H,4,9-11H2,1-3H3,(H,21,22)/t13?,14-/m0/s1
InChIKeyWHSZWMVMYKUIAI-KZUDCZAMSA-N
XLogP1.70
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2S)-4-(methylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid
CID 71207213
4-[[(2S,4S)-1-propanoyl-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid
CID 71207235
4-[[(2S)-4-methoxy-1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]benzoic acid
CID 58804697
4-[[(2S,4R)-4-hydroxy-1-propanoylpyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid
CID 71215092
1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 142036385
4-[(1-propanoylpyrrolidin-2-yl)methoxy]-N-propan-2-ylbenzamide
CID 50846264
N-cyclopropyl-4-[(1-propanoylpyrrolidin-2-yl)methoxy]benzamide
CID 50846453
4-[[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]benzoic acid
CID 66596388
4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid
CID 20985865
4-[[1-(3-methylbutanoyl)-4-quinolin-6-yloxypyrrolidin-2-yl]methoxy]benzoic acid
CID 20738217
4-[[4-(methoxymethyl)cyclohexyl]methoxy]benzoic acid
CID 71350280
tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-phenylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 22458710

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-4-(dimethylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[(2S)-4-(dimethylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid (CID 71207212) is 4-[[(2S)-4-(dimethylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[(2S)-4-(dimethylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[(2S)-4-(dimethylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid is CCC(=O)N1CC(N(C)C)C[C@H]1COc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2S)-4-(dimethylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid?
The InChIKey is WHSZWMVMYKUIAI-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-4-16(20)19-10-13(18(2)3)9-14(19)11-23-15-7-5-12(6-8-15)17(21)22/h5-8,13-14H,4,9-11H2,1-3H3,(H,21,22)/t13?,14-/m0/s1.
What are the key properties of 4-[[(2S)-4-(dimethylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid?
4-[[(2S)-4-(dimethylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 320.39 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-4-(dimethylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 71207212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).