3-[3-[[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid

C19H21N3O4 — CID 125017944

IUPAC3-[3-[[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
SMILESCOCC(=O)N1CC[C@@H](Cc2nccnc2-c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C19H21N3O4/c1-26-12-17(23)22-8-5-13(11-22)9-16-18(21-7-6-20-16)14-3-2-4-15(10-14)19(24)25/h2-4,6-7,10,13H,5,8-9,11-12H2,1H3,(H,24,25)/t13-/m0/s1
InChIKeyXKYRPNROLWBZIW-ZDUSSCGKSA-N
MW355.39 g/mol
LogP1.88
Rot. Bonds6

About 3-[3-[[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid

3-[3-[[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid (PubChem CID 125017944) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-[3-[[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
PubChem CID125017944
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name3-[3-[[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
SMILESCOCC(=O)N1CC[C@@H](Cc2nccnc2-c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C19H21N3O4/c1-26-12-17(23)22-8-5-13(11-22)9-16-18(21-7-6-20-16)14-3-2-4-15(10-14)19(24)25/h2-4,6-7,10,13H,5,8-9,11-12H2,1H3,(H,24,25)/t13-/m0/s1
InChIKeyXKYRPNROLWBZIW-ZDUSSCGKSA-N
XLogP1.88
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[[1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
CID 110120228
3-[3-[[(3S)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
CID 124979752
3-[5-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 124984055
3-[6-[[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]pyrimidin-4-yl]benzoic acid
CID 124961442
1-[3-[3-(3-chlorophenyl)pyrazin-2-yl]piperidin-1-yl]-2-methoxyethanone
CID 110089878
2-methoxy-1-[3-[(1-methylimidazol-2-yl)methyl]pyrrolidin-1-yl]ethanone
CID 110269320
1-[(3S)-3-[[3-(1-methylpyrazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]ethanone
CID 124961591
3-[4-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-2-pyridinyl]benzoic acid
CID 110120329
5-[5-[[(3R)-1-(2-methoxyacetyl)piperidin-3-yl]methyl]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 125013381
3-[(1-butanoylpyrrolidin-3-yl)methyl]benzoic acid
CID 56904595
3-[[(3S)-1-(2-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95727206
2-methoxy-1-[3-[[5-(1H-pyrazol-5-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]ethanone
CID 110101383

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 3-[3-[[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid (CID 125017944) is 3-[3-[[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 3-[3-[[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 3-[3-[[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid is COCC(=O)N1CC[C@@H](Cc2nccnc2-c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[3-[[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
The InChIKey is XKYRPNROLWBZIW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-26-12-17(23)22-8-5-13(11-22)9-16-18(21-7-6-20-16)14-3-2-4-15(10-14)19(24)25/h2-4,6-7,10,13H,5,8-9,11-12H2,1H3,(H,24,25)/t13-/m0/s1.
What are the key properties of 3-[3-[[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
3-[3-[[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid has a molecular weight of 355.39 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 125017944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).