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2-[2-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-4-pyridin-2-ylphenoxy]acetic acid

C20H23N3O4 — CID 135107854

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[2-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-4-pyridin-2-ylphenoxy]acetic acid
SMILESCNC(=O)[C@@H]1CCCN1Cc1cc(-c2ccccn2)ccc1OCC(=O)O
InChIInChI=1S/C20H23N3O4/c1-21-20(26)17-6-4-10-23(17)12-15-11-14(16-5-2-3-9-22-16)7-8-18(15)27-13-19(24)25/h2-3,5,7-9,11,17H,4,6,10,12-13H2,1H3,(H,21,26)(H,24,25)/t17-/m0/s1
InChIKeyZWWMKYGJAODPCD-KRWDZBQOSA-N
MW369.42 g/mol
LogP1.92
Rot. Bonds7

About 2-[2-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-4-pyridin-2-ylphenoxy]acetic acid

2-[2-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-4-pyridin-2-ylphenoxy]acetic acid (PubChem CID 135107854) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-[2-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-4-pyridin-2-ylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-4-pyridin-2-ylphenoxy]acetic acid
PubChem CID135107854
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name2-[2-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-4-pyridin-2-ylphenoxy]acetic acid
SMILESCNC(=O)[C@@H]1CCCN1Cc1cc(-c2ccccn2)ccc1OCC(=O)O
InChIInChI=1S/C20H23N3O4/c1-21-20(26)17-6-4-10-23(17)12-15-11-14(16-5-2-3-9-22-16)7-8-18(15)27-13-19(24)25/h2-3,5,7-9,11,17H,4,6,10,12-13H2,1H3,(H,21,26)(H,24,25)/t17-/m0/s1
InChIKeyZWWMKYGJAODPCD-KRWDZBQOSA-N
XLogP1.92
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-4-pyridin-2-ylphenoxy]acetic acid?
The IUPAC name of 2-[2-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-4-pyridin-2-ylphenoxy]acetic acid (CID 135107854) is 2-[2-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-4-pyridin-2-ylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-4-pyridin-2-ylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-4-pyridin-2-ylphenoxy]acetic acid is CNC(=O)[C@@H]1CCCN1Cc1cc(-c2ccccn2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-4-pyridin-2-ylphenoxy]acetic acid?
The InChIKey is ZWWMKYGJAODPCD-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-21-20(26)17-6-4-10-23(17)12-15-11-14(16-5-2-3-9-22-16)7-8-18(15)27-13-19(24)25/h2-3,5,7-9,11,17H,4,6,10,12-13H2,1H3,(H,21,26)(H,24,25)/t17-/m0/s1.
What are the key properties of 2-[2-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-4-pyridin-2-ylphenoxy]acetic acid?
2-[2-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-4-pyridin-2-ylphenoxy]acetic acid has a molecular weight of 369.42 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-4-pyridin-2-ylphenoxy]acetic acid is sourced from PubChem (CID 135107854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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