4-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]benzoic acid

C16H17N3O3 — CID 163271924

IUPAC4-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]benzoic acid
SMILESCO[C@H]1CCN(c2cncc(-c3ccc(C(=O)O)cc3)n2)C1
InChIInChI=1S/C16H17N3O3/c1-22-13-6-7-19(10-13)15-9-17-8-14(18-15)11-2-4-12(5-3-11)16(20)21/h2-5,8-9,13H,6-7,10H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyBVERAWFQRSSONK-ZDUSSCGKSA-N
MW299.33 g/mol
LogP2.07
Rot. Bonds4

About 4-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]benzoic acid

4-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]benzoic acid (PubChem CID 163271924) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]benzoic acid
PubChem CID163271924
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name4-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]benzoic acid
SMILESCO[C@H]1CCN(c2cncc(-c3ccc(C(=O)O)cc3)n2)C1
InChIInChI=1S/C16H17N3O3/c1-22-13-6-7-19(10-13)15-9-17-8-14(18-15)11-2-4-12(5-3-11)16(20)21/h2-5,8-9,13H,6-7,10H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyBVERAWFQRSSONK-ZDUSSCGKSA-N
XLogP2.07
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]benzoic acid (CID 163271924) is 4-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]benzoic acid is CO[C@H]1CCN(c2cncc(-c3ccc(C(=O)O)cc3)n2)C1.
What is the InChIKey of 4-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]benzoic acid?
The InChIKey is BVERAWFQRSSONK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-22-13-6-7-19(10-13)15-9-17-8-14(18-15)11-2-4-12(5-3-11)16(20)21/h2-5,8-9,13H,6-7,10H2,1H3,(H,20,21)/t13-/m0/s1.
What are the key properties of 4-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]benzoic acid?
4-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]benzoic acid has a molecular weight of 299.33 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 163271924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).