2-[4-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid

C22H21N3O5 — CID 110145319

IUPAC2-[4-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(=O)N2C[C@@H](Cc3ccnc4cccnc34)[C@@H](O)C2)cc1
InChIInChI=1S/C22H21N3O5/c26-19-12-25(22(29)14-3-5-17(6-4-14)30-13-20(27)28)11-16(19)10-15-7-9-23-18-2-1-8-24-21(15)18/h1-9,16,19,26H,10-13H2,(H,27,28)/t16-,19+/m1/s1
InChIKeyGZNUYTYSEDYZLX-APWZRJJASA-N
MW407.43 g/mol
LogP1.77
Rot. Bonds6

About 2-[4-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid

2-[4-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid (PubChem CID 110145319) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-[4-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid
PubChem CID110145319
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name2-[4-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(=O)N2C[C@@H](Cc3ccnc4cccnc34)[C@@H](O)C2)cc1
InChIInChI=1S/C22H21N3O5/c26-19-12-25(22(29)14-3-5-17(6-4-14)30-13-20(27)28)11-16(19)10-15-7-9-23-18-2-1-8-24-21(15)18/h1-9,16,19,26H,10-13H2,(H,27,28)/t16-,19+/m1/s1
InChIKeyGZNUYTYSEDYZLX-APWZRJJASA-N
XLogP1.77
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid with MolForge

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Related Compounds

(2S)-2-amino-5-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 110145290
2-[3-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetamide
CID 135096071
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 135098041
[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(1H-indazol-3-yl)methanone
CID 155496773
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 135107597
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone
CID 155505985
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-([1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone
CID 155496034
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(4-propoxyphenyl)methanone
CID 135115586
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 134701685
[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(4-propoxyphenyl)methanone
CID 135103871
[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone
CID 155507941
cyclopentyl-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 134708862

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid (CID 110145319) is 2-[4-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid is O=C(O)COc1ccc(C(=O)N2C[C@@H](Cc3ccnc4cccnc34)[C@@H](O)C2)cc1.
What is the InChIKey of 2-[4-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid?
The InChIKey is GZNUYTYSEDYZLX-APWZRJJASA-N. The full InChI is InChI=1S/C22H21N3O5/c26-19-12-25(22(29)14-3-5-17(6-4-14)30-13-20(27)28)11-16(19)10-15-7-9-23-18-2-1-8-24-21(15)18/h1-9,16,19,26H,10-13H2,(H,27,28)/t16-,19+/m1/s1.
What are the key properties of 2-[4-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid?
2-[4-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid has a molecular weight of 407.43 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R,4R)-3-hydroxy-4-(1,5-naphthyridin-4-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid is sourced from PubChem (CID 110145319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).