methyl 3-(3-fluorophenoxy)-2-(tritylamino)propanoate

C29H26FNO3 — CID 118862708

IUPACmethyl 3-(3-fluorophenoxy)-2-(tritylamino)propanoate
SMILESCOC(=O)C(COc1cccc(F)c1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26FNO3/c1-33-28(32)27(21-34-26-19-11-18-25(30)20-26)31-29(22-12-5-2-6-13-22,23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-20,27,31H,21H2,1H3
InChIKeyHVNZEDMVNSBTNB-UHFFFAOYSA-N
MW455.53 g/mol
LogP5.33
Rot. Bonds9

About methyl 3-(3-fluorophenoxy)-2-(tritylamino)propanoate

methyl 3-(3-fluorophenoxy)-2-(tritylamino)propanoate (PubChem CID 118862708) has the molecular formula C29H26FNO3 and a molecular weight of 455.53 g/mol. Its IUPAC name is methyl 3-(3-fluorophenoxy)-2-(tritylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-fluorophenoxy)-2-(tritylamino)propanoate
PubChem CID118862708
Molecular FormulaC29H26FNO3
Molecular Weight455.53 g/mol
Exact Mass455.19
IUPAC Namemethyl 3-(3-fluorophenoxy)-2-(tritylamino)propanoate
SMILESCOC(=O)C(COc1cccc(F)c1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26FNO3/c1-33-28(32)27(21-34-26-19-11-18-25(30)20-26)31-29(22-12-5-2-6-13-22,23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-20,27,31H,21H2,1H3
InChIKeyHVNZEDMVNSBTNB-UHFFFAOYSA-N
XLogP5.33
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-phenoxy-2-(tritylamino)propanoate
CID 22961284
methyl 3-(3-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118862695
methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-(tritylamino)propanoate
CID 66995569
methyl 4-(3-fluorophenoxy)-2-(methylamino)butanoate
CID 63040092
methyl (2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoate
CID 166124418
methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate
CID 18614425
methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate
CID 59050120
2-amino-4-(3-fluorophenoxy)-2-phenylbutanamide
CID 116694302
3-(3-fluorophenoxy)-2,2-dimethylpropanamide
CID 82078068
methyl (2S)-3-[(3-cyanophenyl)methoxy]-2-(tritylamino)propanoate
CID 67997896
dimethyl 2-(3-fluorophenoxy)propanedioate
CID 94688000
4-(3-fluorophenoxy)-2-(methylamino)butanoic acid
CID 63040093

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-fluorophenoxy)-2-(tritylamino)propanoate?
The IUPAC name of methyl 3-(3-fluorophenoxy)-2-(tritylamino)propanoate (CID 118862708) is methyl 3-(3-fluorophenoxy)-2-(tritylamino)propanoate.
What is the SMILES notation for methyl 3-(3-fluorophenoxy)-2-(tritylamino)propanoate?
The canonical SMILES for methyl 3-(3-fluorophenoxy)-2-(tritylamino)propanoate is COC(=O)C(COc1cccc(F)c1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3-(3-fluorophenoxy)-2-(tritylamino)propanoate?
The InChIKey is HVNZEDMVNSBTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO3/c1-33-28(32)27(21-34-26-19-11-18-25(30)20-26)31-29(22-12-5-2-6-13-22,23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-20,27,31H,21H2,1H3.
What are the key properties of methyl 3-(3-fluorophenoxy)-2-(tritylamino)propanoate?
methyl 3-(3-fluorophenoxy)-2-(tritylamino)propanoate has a molecular weight of 455.53 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-fluorophenoxy)-2-(tritylamino)propanoate is sourced from PubChem (CID 118862708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).