(3S)-1-[3-[3-[2-[3-[(2-hydroxyethylamino)methyl]phenyl]-1,3-benzoxazol-6-yl]-2-methylphenoxy]propyl]pyrrolidine-3-carboxylic acid

C31H35N3O5 — CID 177379649

About (3S)-1-[3-[3-[2-[3-[(2-hydroxyethylamino)methyl]phenyl]-1,3-benzoxazol-6-yl]-2-methylphenoxy]propyl]pyrrolidine-3-carboxylic acid

(3S)-1-[3-[3-[2-[3-[(2-hydroxyethylamino)methyl]phenyl]-1,3-benzoxazol-6-yl]-2-methylphenoxy]propyl]pyrrolidine-3-carboxylic acid (PubChem CID 177379649) has the molecular formula C31H35N3O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is (3S)-1-[3-[3-[2-[3-[(2-hydroxyethylamino)methyl]phenyl]-1,3-benzoxazol-6-yl]-2-methylphenoxy]propyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[3-[3-[2-[3-[(2-hydroxyethylamino)methyl]phenyl]-1,3-benzoxazol-6-yl]-2-methylphenoxy]propyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 177379649
• Molecular Formula: C31H35N3O5
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.26
• IUPAC Name: (3S)-1-[3-[3-[2-[3-[(2-hydroxyethylamino)methyl]phenyl]-1,3-benzoxazol-6-yl]-2-methylphenoxy]propyl]pyrrolidine-3-carboxylic acid
• SMILES: Cc1c(OCCCN2CC[C@H](C(=O)O)C2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
• InChI: InChI=1S/C31H35N3O5/c1-21-26(7-3-8-28(21)38-16-4-13-34-14-11-25(20-34)31(36)37)23-9-10-27-29(18-23)39-30(33-27)24-6-2-5-22(17-24)19-32-12-15-35/h2-3,5-10,17-18,25,32,35H,4,11-16,19-20H2,1H3,(H,36,37)/t25-/m0/s1
• InChIKey: XYZPYOTUOMZULI-VWLOTQADSA-N
• XLogP: 4.73
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[3-[2-[3-[(2-hydroxyethylamino)methyl]phenyl]-1,3-benzoxazol-6-yl]-2-methylphenoxy]propyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S)-1-[3-[3-[2-[3-[(2-hydroxyethylamino)methyl]phenyl]-1,3-benzoxazol-6-yl]-2-methylphenoxy]propyl]pyrrolidine-3-carboxylic acid (CID 177379649) is (3S)-1-[3-[3-[2-[3-[(2-hydroxyethylamino)methyl]phenyl]-1,3-benzoxazol-6-yl]-2-methylphenoxy]propyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[3-[3-[2-[3-[(2-hydroxyethylamino)methyl]phenyl]-1,3-benzoxazol-6-yl]-2-methylphenoxy]propyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-[3-[3-[2-[3-[(2-hydroxyethylamino)methyl]phenyl]-1,3-benzoxazol-6-yl]-2-methylphenoxy]propyl]pyrrolidine-3-carboxylic acid is Cc1c(OCCCN2CC[C@H](C(=O)O)C2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1.

What is the InChIKey of (3S)-1-[3-[3-[2-[3-[(2-hydroxyethylamino)methyl]phenyl]-1,3-benzoxazol-6-yl]-2-methylphenoxy]propyl]pyrrolidine-3-carboxylic acid?

The InChIKey is XYZPYOTUOMZULI-VWLOTQADSA-N. The full InChI is InChI=1S/C31H35N3O5/c1-21-26(7-3-8-28(21)38-16-4-13-34-14-11-25(20-34)31(36)37)23-9-10-27-29(18-23)39-30(33-27)24-6-2-5-22(17-24)19-32-12-15-35/h2-3,5-10,17-18,25,32,35H,4,11-16,19-20H2,1H3,(H,36,37)/t25-/m0/s1.

What are the key properties of (3S)-1-[3-[3-[2-[3-[(2-hydroxyethylamino)methyl]phenyl]-1,3-benzoxazol-6-yl]-2-methylphenoxy]propyl]pyrrolidine-3-carboxylic acid?

(3S)-1-[3-[3-[2-[3-[(2-hydroxyethylamino)methyl]phenyl]-1,3-benzoxazol-6-yl]-2-methylphenoxy]propyl]pyrrolidine-3-carboxylic acid has a molecular weight of 529.64 g/mol, XLogP of 4.73, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[3-[3-[2-[3-[(2-hydroxyethylamino)methyl]phenyl]-1,3-benzoxazol-6-yl]-2-methylphenoxy]propyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 177379649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).