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

C27H32FN3O5 — CID 44571249

IUPAC6-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]hexanoic acid
SMILESCc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COCCCCCC(=O)O)cc2o1
InChIInChI=1S/C27H32FN3O5/c1-18-7-4-5-8-22(18)29-27-30-23-11-10-19(13-24(23)36-27)14-25(32)31-16-20(28)15-21(31)17-35-12-6-2-3-9-26(33)34/h4-5,7-8,10-11,13,20-21H,2-3,6,9,12,14-17H2,1H3,(H,29,30)(H,33,34)/t20-,21-/m0/s1
InChIKeySWCNXPKXNIGCDX-SFTDATJTSA-N
MW497.57 g/mol
LogP5.02
Rot. Bonds12

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

6-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]hexanoic acid (PubChem CID 44571249) has the molecular formula C27H32FN3O5 and a molecular weight of 497.57 g/mol. Its IUPAC name is 6-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]hexanoic acid.

Molecular Properties

Compound Name6-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]hexanoic acid
PubChem CID44571249
Molecular FormulaC27H32FN3O5
Molecular Weight497.57 g/mol
Exact Mass497.23
IUPAC Name6-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]hexanoic acid
SMILESCc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COCCCCCC(=O)O)cc2o1
InChIInChI=1S/C27H32FN3O5/c1-18-7-4-5-8-22(18)29-27-30-23-11-10-19(13-24(23)36-27)14-25(32)31-16-20(28)15-21(31)17-35-12-6-2-3-9-26(33)34/h4-5,7-8,10-11,13,20-21H,2-3,6,9,12,14-17H2,1H3,(H,29,30)(H,33,34)/t20-,21-/m0/s1
InChIKeySWCNXPKXNIGCDX-SFTDATJTSA-N
XLogP5.02
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 55.02
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 6-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]hexanoic acid?
The IUPAC name of 6-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]hexanoic acid (CID 44571249) is 6-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]hexanoic acid.
What is the SMILES notation for 6-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]hexanoic acid?
The canonical SMILES for 6-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]hexanoic acid is Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COCCCCCC(=O)O)cc2o1.
What is the InChIKey of 6-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]hexanoic acid?
The InChIKey is SWCNXPKXNIGCDX-SFTDATJTSA-N. The full InChI is InChI=1S/C27H32FN3O5/c1-18-7-4-5-8-22(18)29-27-30-23-11-10-19(13-24(23)36-27)14-25(32)31-16-20(28)15-21(31)17-35-12-6-2-3-9-26(33)34/h4-5,7-8,10-11,13,20-21H,2-3,6,9,12,14-17H2,1H3,(H,29,30)(H,33,34)/t20-,21-/m0/s1.
What are the key properties of 6-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]hexanoic acid?
6-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]hexanoic acid has a molecular weight of 497.57 g/mol, XLogP of 5.02, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]hexanoic acid is sourced from PubChem (CID 44571249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).