3-[6-[(1R)-1-[(2R)-2-aminooxy-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]-3-fluoro-2-methylphenyl]propanoic acid

C27H36F2N2O4 — CID 118486762

IUPAC3-[6-[(1R)-1-[(2R)-2-aminooxy-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]-3-fluoro-2-methylphenyl]propanoic acid
SMILESCc1ccc(C[C@@H]2CCCN2C[C@H](CO[C@H](C)c2ccc(F)c(C)c2CCC(=O)O)ON)cc1F
InChIInChI=1S/C27H36F2N2O4/c1-17-6-7-20(14-26(17)29)13-21-5-4-12-31(21)15-22(35-30)16-34-19(3)24-8-10-25(28)18(2)23(24)9-11-27(32)33/h6-8,10,14,19,21-22H,4-5,9,11-13,15-16,30H2,1-3H3,(H,32,33)/t19-,21+,22-/m1/s1
InChIKeyCSFLQUQPWPPNLZ-BAGYTPMASA-N
MW490.59 g/mol
LogP4.64
Rot. Bonds12

About 3-[6-[(1R)-1-[(2R)-2-aminooxy-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]-3-fluoro-2-methylphenyl]propanoic acid

3-[6-[(1R)-1-[(2R)-2-aminooxy-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]-3-fluoro-2-methylphenyl]propanoic acid (PubChem CID 118486762) has the molecular formula C27H36F2N2O4 and a molecular weight of 490.59 g/mol. Its IUPAC name is 3-[6-[(1R)-1-[(2R)-2-aminooxy-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]-3-fluoro-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[6-[(1R)-1-[(2R)-2-aminooxy-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]-3-fluoro-2-methylphenyl]propanoic acid
PubChem CID118486762
Molecular FormulaC27H36F2N2O4
Molecular Weight490.59 g/mol
Exact Mass490.26
IUPAC Name3-[6-[(1R)-1-[(2R)-2-aminooxy-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]-3-fluoro-2-methylphenyl]propanoic acid
SMILESCc1ccc(C[C@@H]2CCCN2C[C@H](CO[C@H](C)c2ccc(F)c(C)c2CCC(=O)O)ON)cc1F
InChIInChI=1S/C27H36F2N2O4/c1-17-6-7-20(14-26(17)29)13-21-5-4-12-31(21)15-22(35-30)16-34-19(3)24-8-10-25(28)18(2)23(24)9-11-27(32)33/h6-8,10,14,19,21-22H,4-5,9,11-13,15-16,30H2,1-3H3,(H,32,33)/t19-,21+,22-/m1/s1
InChIKeyCSFLQUQPWPPNLZ-BAGYTPMASA-N
XLogP4.64
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1R)-1-[(2R)-2-aminooxy-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]-3-fluoro-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[6-[(1R)-1-[(2R)-2-aminooxy-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]-3-fluoro-2-methylphenyl]propanoic acid (CID 118486762) is 3-[6-[(1R)-1-[(2R)-2-aminooxy-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]-3-fluoro-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[6-[(1R)-1-[(2R)-2-aminooxy-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]-3-fluoro-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[6-[(1R)-1-[(2R)-2-aminooxy-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]-3-fluoro-2-methylphenyl]propanoic acid is Cc1ccc(C[C@@H]2CCCN2C[C@H](CO[C@H](C)c2ccc(F)c(C)c2CCC(=O)O)ON)cc1F.
What is the InChIKey of 3-[6-[(1R)-1-[(2R)-2-aminooxy-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]-3-fluoro-2-methylphenyl]propanoic acid?
The InChIKey is CSFLQUQPWPPNLZ-BAGYTPMASA-N. The full InChI is InChI=1S/C27H36F2N2O4/c1-17-6-7-20(14-26(17)29)13-21-5-4-12-31(21)15-22(35-30)16-34-19(3)24-8-10-25(28)18(2)23(24)9-11-27(32)33/h6-8,10,14,19,21-22H,4-5,9,11-13,15-16,30H2,1-3H3,(H,32,33)/t19-,21+,22-/m1/s1.
What are the key properties of 3-[6-[(1R)-1-[(2R)-2-aminooxy-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]-3-fluoro-2-methylphenyl]propanoic acid?
3-[6-[(1R)-1-[(2R)-2-aminooxy-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]-3-fluoro-2-methylphenyl]propanoic acid has a molecular weight of 490.59 g/mol, XLogP of 4.64, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(1R)-1-[(2R)-2-aminooxy-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]-3-fluoro-2-methylphenyl]propanoic acid is sourced from PubChem (CID 118486762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).