4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid

C25H28FN3O5 — CID 44571247

IUPAC4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid
SMILESCc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COCCCC(=O)O)cc2o1
InChIInChI=1S/C25H28FN3O5/c1-16-5-2-3-6-20(16)27-25-28-21-9-8-17(11-22(21)34-25)12-23(30)29-14-18(26)13-19(29)15-33-10-4-7-24(31)32/h2-3,5-6,8-9,11,18-19H,4,7,10,12-15H2,1H3,(H,27,28)(H,31,32)/t18-,19-/m0/s1
InChIKeyYAUSGTWYQGTRDL-OALUTQOASA-N
MW469.51 g/mol
LogP4.24
Rot. Bonds10

About 4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid

4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid (PubChem CID 44571247) has the molecular formula C25H28FN3O5 and a molecular weight of 469.51 g/mol. Its IUPAC name is 4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid
PubChem CID44571247
Molecular FormulaC25H28FN3O5
Molecular Weight469.51 g/mol
Exact Mass469.20
IUPAC Name4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid
SMILESCc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COCCCC(=O)O)cc2o1
InChIInChI=1S/C25H28FN3O5/c1-16-5-2-3-6-20(16)27-25-28-21-9-8-17(11-22(21)34-25)12-23(30)29-14-18(26)13-19(29)15-33-10-4-7-24(31)32/h2-3,5-6,8-9,11,18-19H,4,7,10,12-15H2,1H3,(H,27,28)(H,31,32)/t18-,19-/m0/s1
InChIKeyYAUSGTWYQGTRDL-OALUTQOASA-N
XLogP4.24
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid?
The IUPAC name of 4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid (CID 44571247) is 4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid.
What is the SMILES notation for 4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid?
The canonical SMILES for 4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid is Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COCCCC(=O)O)cc2o1.
What is the InChIKey of 4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid?
The InChIKey is YAUSGTWYQGTRDL-OALUTQOASA-N. The full InChI is InChI=1S/C25H28FN3O5/c1-16-5-2-3-6-20(16)27-25-28-21-9-8-17(11-22(21)34-25)12-23(30)29-14-18(26)13-19(29)15-33-10-4-7-24(31)32/h2-3,5-6,8-9,11,18-19H,4,7,10,12-15H2,1H3,(H,27,28)(H,31,32)/t18-,19-/m0/s1.
What are the key properties of 4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid?
4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid has a molecular weight of 469.51 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]butanoic acid is sourced from PubChem (CID 44571247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).