(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoic acid;methyl (2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoate

C61H50F2N2O8 — CID 165061889

IUPAC(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoic acid;methyl (2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoate
SMILESCOC(=O)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1cc(F)cc(C#N)c1.N#Cc1cc(F)cc(CO[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)O)c1
InChIInChI=1S/C31H26FNO4.C30H24FNO4/c1-35-30(34)29(36-21-24-17-23(20-33)18-28(32)19-24)22-37-31(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27;31-27-17-22(19-32)16-23(18-27)20-35-28(29(33)34)21-36-30(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h2-19,29H,21-22H2,1H3;1-18,28H,20-21H2,(H,33,34)/t29-;28-/m00/s1
InChIKeyRIMDJEQAVIELMT-KGUXADCISA-N
MW977.07 g/mol
LogP11.44
Rot. Bonds20

About (2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoic acid;methyl (2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoate

(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoic acid;methyl (2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoate (PubChem CID 165061889) has the molecular formula C61H50F2N2O8 and a molecular weight of 977.07 g/mol. Its IUPAC name is (2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoic acid;methyl (2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoate.

Molecular Properties

Compound Name(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoic acid;methyl (2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoate
PubChem CID165061889
Molecular FormulaC61H50F2N2O8
Molecular Weight977.07 g/mol
Exact Mass976.35
IUPAC Name(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoic acid;methyl (2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoate
SMILESCOC(=O)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1cc(F)cc(C#N)c1.N#Cc1cc(F)cc(CO[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)O)c1
InChIInChI=1S/C31H26FNO4.C30H24FNO4/c1-35-30(34)29(36-21-24-17-23(20-33)18-28(32)19-24)22-37-31(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27;31-27-17-22(19-32)16-23(18-27)20-35-28(29(33)34)21-36-30(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h2-19,29H,21-22H2,1H3;1-18,28H,20-21H2,(H,33,34)/t29-;28-/m00/s1
InChIKeyRIMDJEQAVIELMT-KGUXADCISA-N
XLogP11.44
TPSA148.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.07
LogP ≤ 511.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoic acid;methyl (2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoate with MolForge

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Related Compounds

3-fluoro-5-[[(2S)-1-trityloxyhexadecan-2-yl]oxymethyl]benzonitrile
CID 167477808
methyl 2-methoxy-3-trityloxypropanoate
CID 14162189
3-fluoro-5-[[(2R)-2-methyl-1-trityloxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 175546275
methyl 2-(3-cyano-5-fluoroanilino)-2-phenylacetate
CID 102816133
methyl (2S)-2-hydroxy-3-trityloxypropanoate
CID 11760225
3-fluoro-5-[[(2R)-2-methyl-1-octadecoxy-3-trityloxypropan-2-yl]oxymethyl]benzonitrile
CID 168831274
(2S)-2-(phenylmethoxycarbonylamino)-3-trityloxypropanoic acid
CID 56777141
methyl (2S)-3-[(3-cyanophenyl)methoxy]-2-(tritylamino)propanoate
CID 67997896
methyl (2S)-3-hydroxy-2-phenylmethoxypropanoate
CID 12965597
methyl 2-(3-cyano-5-fluoroanilino)-3-methylbutanoate
CID 102815971
3-(3-cyano-5-fluorophenyl)-2,2-difluoropropanoic acid
CID 165497155
methyl (2R)-3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 102059602

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoic acid;methyl (2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoate?
The IUPAC name of (2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoic acid;methyl (2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoate (CID 165061889) is (2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoic acid;methyl (2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoate.
What is the SMILES notation for (2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoic acid;methyl (2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoate?
The canonical SMILES for (2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoic acid;methyl (2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoate is COC(=O)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1cc(F)cc(C#N)c1.N#Cc1cc(F)cc(CO[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)O)c1.
What is the InChIKey of (2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoic acid;methyl (2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoate?
The InChIKey is RIMDJEQAVIELMT-KGUXADCISA-N. The full InChI is InChI=1S/C31H26FNO4.C30H24FNO4/c1-35-30(34)29(36-21-24-17-23(20-33)18-28(32)19-24)22-37-31(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27;31-27-17-22(19-32)16-23(18-27)20-35-28(29(33)34)21-36-30(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h2-19,29H,21-22H2,1H3;1-18,28H,20-21H2,(H,33,34)/t29-;28-/m00/s1.
What are the key properties of (2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoic acid;methyl (2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoate?
(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoic acid;methyl (2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoate has a molecular weight of 977.07 g/mol, XLogP of 11.44, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoic acid;methyl (2S)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-trityloxypropanoate is sourced from PubChem (CID 165061889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).