methyl 5-[(1S)-1-amino-2-phenylethyl]furan-2-carboxylate;2,2,2-trifluoroacetic acid

C16H16F3NO5 — CID 11674880

IUPACmethyl 5-[(1S)-1-amino-2-phenylethyl]furan-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccc([C@@H](N)Cc2ccccc2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15NO3.C2HF3O2/c1-17-14(16)13-8-7-12(18-13)11(15)9-10-5-3-2-4-6-10;3-2(4,5)1(6)7/h2-8,11H,9,15H2,1H3;(H,6,7)/t11-;/m0./s1
InChIKeyIQIDAGLVANYBAQ-MERQFXBCSA-N
MW359.30 g/mol
LogP2.94
Rot. Bonds4

About methyl 5-[(1S)-1-amino-2-phenylethyl]furan-2-carboxylate;2,2,2-trifluoroacetic acid

methyl 5-[(1S)-1-amino-2-phenylethyl]furan-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 11674880) has the molecular formula C16H16F3NO5 and a molecular weight of 359.30 g/mol. Its IUPAC name is methyl 5-[(1S)-1-amino-2-phenylethyl]furan-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 5-[(1S)-1-amino-2-phenylethyl]furan-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID11674880
Molecular FormulaC16H16F3NO5
Molecular Weight359.30 g/mol
Exact Mass359.10
IUPAC Namemethyl 5-[(1S)-1-amino-2-phenylethyl]furan-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccc([C@@H](N)Cc2ccccc2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15NO3.C2HF3O2/c1-17-14(16)13-8-7-12(18-13)11(15)9-10-5-3-2-4-6-10;3-2(4,5)1(6)7/h2-8,11H,9,15H2,1H3;(H,6,7)/t11-;/m0./s1
InChIKeyIQIDAGLVANYBAQ-MERQFXBCSA-N
XLogP2.94
TPSA102.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(1-amino-2-phenylethyl)furan-2-carboxylate
CID 72983472
methyl 5-[hydroxy(phenyl)methyl]furan-2-carboxylate
CID 86175043
methyl 5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]furan-2-carboxylate
CID 171855884
(2S,3S,4S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-diol;bis(2,2,2-trifluoroacetic acid)
CID 24799463
methyl 2-methyl-3-phenylpropanoate
CID 11105919
2-amino-N-ethyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 70927054
methyl 5-[(1R)-1-hydroxypropyl]furan-2-carboxylate
CID 82758761
methyl 5-[2-(3-bromophenyl)-1-hydroxyethyl]furan-2-carboxylate
CID 106947176
methyl 5-[1-(2-phenylpropylamino)ethyl]furan-2-carboxylate
CID 103265575
methyl 5-[1-(2,2,3,3-tetrafluoropropylamino)ethyl]furan-2-carboxylate
CID 114169679
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
ethyl 5-[(1S)-1-amino-2,2,2-trifluoroethyl]furan-2-carboxylate
CID 56971831

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1S)-1-amino-2-phenylethyl]furan-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 5-[(1S)-1-amino-2-phenylethyl]furan-2-carboxylate;2,2,2-trifluoroacetic acid (CID 11674880) is methyl 5-[(1S)-1-amino-2-phenylethyl]furan-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 5-[(1S)-1-amino-2-phenylethyl]furan-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 5-[(1S)-1-amino-2-phenylethyl]furan-2-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)c1ccc([C@@H](N)Cc2ccccc2)o1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 5-[(1S)-1-amino-2-phenylethyl]furan-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is IQIDAGLVANYBAQ-MERQFXBCSA-N. The full InChI is InChI=1S/C14H15NO3.C2HF3O2/c1-17-14(16)13-8-7-12(18-13)11(15)9-10-5-3-2-4-6-10;3-2(4,5)1(6)7/h2-8,11H,9,15H2,1H3;(H,6,7)/t11-;/m0./s1.
What are the key properties of methyl 5-[(1S)-1-amino-2-phenylethyl]furan-2-carboxylate;2,2,2-trifluoroacetic acid?
methyl 5-[(1S)-1-amino-2-phenylethyl]furan-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 359.30 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1S)-1-amino-2-phenylethyl]furan-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11674880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).