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

C16H17N3O2 — CID 124979752

IUPAC3-[3-[[(3S)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nccnc2C[C@@H]2CCNC2)c1
InChIInChI=1S/C16H17N3O2/c20-16(21)13-3-1-2-12(9-13)15-14(18-6-7-19-15)8-11-4-5-17-10-11/h1-3,6-7,9,11,17H,4-5,8,10H2,(H,20,21)/t11-/m0/s1
InChIKeyMDQKYNGILZBOQT-NSHDSACASA-N
MW283.33 g/mol
LogP1.99
Rot. Bonds4

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

3-[3-[[(3S)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid (PubChem CID 124979752) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[3-[[(3S)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[(3S)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
PubChem CID124979752
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name3-[3-[[(3S)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nccnc2C[C@@H]2CCNC2)c1
InChIInChI=1S/C16H17N3O2/c20-16(21)13-3-1-2-12(9-13)15-14(18-6-7-19-15)8-11-4-5-17-10-11/h1-3,6-7,9,11,17H,4-5,8,10H2,(H,20,21)/t11-/m0/s1
InChIKeyMDQKYNGILZBOQT-NSHDSACASA-N
XLogP1.99
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
CID 125017944
(4S)-4-[(3-phenylpyrazin-2-yl)methyl]azepane
CID 95844340
3-chloro-4-(pyrrolidin-3-ylmethyl)benzoic acid
CID 84800004
3-(3-pyrrolidin-3-yltriazol-4-yl)benzoic acid
CID 165488240
2-(pyrrolidin-3-ylmethyl)imidazo[1,2-a]pyridine-7-carboxylic acid
CID 117133831
3-(pyrrolidine-3-carbonyl)benzoic acid
CID 105473765
3-[[4-[[3-(5-methyl-1H-imidazol-2-yl)pyrazin-2-yl]methyl]piperidin-1-yl]methyl]benzoic acid
CID 110152194
3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyrazin-2-yl]benzoic acid
CID 124985271
3-[5-(piperidin-3-ylmethyl)pyrazin-2-yl]benzamide
CID 110257586
1-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 84637794
3-(piperidin-4-ylmethylamino)benzoic acid
CID 79707352
3-methoxy-2-[[(3R)-pyrrolidin-3-yl]methyl]pyridine
CID 153376724

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(3S)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 3-[3-[[(3S)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid (CID 124979752) is 3-[3-[[(3S)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 3-[3-[[(3S)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 3-[3-[[(3S)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid is O=C(O)c1cccc(-c2nccnc2C[C@@H]2CCNC2)c1.
What is the InChIKey of 3-[3-[[(3S)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
The InChIKey is MDQKYNGILZBOQT-NSHDSACASA-N. The full InChI is InChI=1S/C16H17N3O2/c20-16(21)13-3-1-2-12(9-13)15-14(18-6-7-19-15)8-11-4-5-17-10-11/h1-3,6-7,9,11,17H,4-5,8,10H2,(H,20,21)/t11-/m0/s1.
What are the key properties of 3-[3-[[(3S)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid?
3-[3-[[(3S)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid has a molecular weight of 283.33 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(3S)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 124979752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).