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

C16H22N2O4 — CID 71207213

IUPAC4-[[(2S)-4-(methylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid
SMILESCCC(=O)N1CC(NC)C[C@H]1COc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H22N2O4/c1-3-15(19)18-9-12(17-2)8-13(18)10-22-14-6-4-11(5-7-14)16(20)21/h4-7,12-13,17H,3,8-10H2,1-2H3,(H,20,21)/t12?,13-/m0/s1
InChIKeyFPLJNXDQIPGDQH-ABLWVSNPSA-N
MW306.36 g/mol
LogP1.36
Rot. Bonds6

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

4-[[(2S)-4-(methylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 71207213) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-[[(2S)-4-(methylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-4-(methylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid
PubChem CID71207213
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name4-[[(2S)-4-(methylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid
SMILESCCC(=O)N1CC(NC)C[C@H]1COc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H22N2O4/c1-3-15(19)18-9-12(17-2)8-13(18)10-22-14-6-4-11(5-7-14)16(20)21/h4-7,12-13,17H,3,8-10H2,1-2H3,(H,20,21)/t12?,13-/m0/s1
InChIKeyFPLJNXDQIPGDQH-ABLWVSNPSA-N
XLogP1.36
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2S)-4-(dimethylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid
CID 71207212
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
N-cyclopropyl-4-[(1-propanoylpyrrolidin-2-yl)methoxy]benzamide
CID 50846453
4-[[(2S,4R)-4-hydroxy-1-propanoylpyrrolidin-2-yl]methoxy]-3-methoxybenzoic acid
CID 71215092
4-[(1-propanoylpyrrolidin-2-yl)methoxy]-N-propan-2-ylbenzamide
CID 50846264
1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 142036385
4-[[(2S,4R)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methoxy]benzoic acid
CID 66596388
4-[[1-(3-methylbutanoyl)-4-quinolin-6-yloxypyrrolidin-2-yl]methoxy]benzoic acid
CID 20738217
4-[[4-(methoxymethyl)cyclohexyl]methoxy]benzoic acid
CID 71350280
3-acetamido-4-[[(2S)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid
CID 71207242
4-[[(2S,4S)-4-fluoro-1-[2-[4-[(2-methylphenyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 23647828

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-4-(methylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[(2S)-4-(methylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid (CID 71207213) is 4-[[(2S)-4-(methylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[(2S)-4-(methylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[(2S)-4-(methylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid is CCC(=O)N1CC(NC)C[C@H]1COc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2S)-4-(methylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid?
The InChIKey is FPLJNXDQIPGDQH-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-3-15(19)18-9-12(17-2)8-13(18)10-22-14-6-4-11(5-7-14)16(20)21/h4-7,12-13,17H,3,8-10H2,1-2H3,(H,20,21)/t12?,13-/m0/s1.
What are the key properties of 4-[[(2S)-4-(methylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid?
4-[[(2S)-4-(methylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-4-(methylamino)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 71207213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).