2-[4-chloro-2-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid

C18H20ClN3O4 — CID 135107899

About 2-[4-chloro-2-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid

2-[4-chloro-2-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 135107899) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is 2-[4-chloro-2-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
• PubChem CID: 135107899
• Molecular Formula: C18H20ClN3O4
• Molecular Weight: 377.83 g/mol
• Exact Mass: 377.11
• IUPAC Name: 2-[4-chloro-2-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1ccc(Cl)cc1CN1C[C@@H](Cc2cnccn2)[C@H](O)C1
• InChI: InChI=1S/C18H20ClN3O4/c19-14-1-2-17(26-11-18(24)25)13(5-14)9-22-8-12(16(23)10-22)6-15-7-20-3-4-21-15/h1-5,7,12,16,23H,6,8-11H2,(H,24,25)/t12-,16-/m1/s1
• InChIKey: ICOZVSYASHCSOA-MLGOLLRUSA-N
• XLogP: 1.63
• TPSA: 95.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.83
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-chloro-2-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid (CID 135107899) is 2-[4-chloro-2-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-chloro-2-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-chloro-2-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1CN1C[C@@H](Cc2cnccn2)[C@H](O)C1.

What is the InChIKey of 2-[4-chloro-2-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid?

The InChIKey is ICOZVSYASHCSOA-MLGOLLRUSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c19-14-1-2-17(26-11-18(24)25)13(5-14)9-22-8-12(16(23)10-22)6-15-7-20-3-4-21-15/h1-5,7,12,16,23H,6,8-11H2,(H,24,25)/t12-,16-/m1/s1.

What are the key properties of 2-[4-chloro-2-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid?

2-[4-chloro-2-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 377.83 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 135107899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).