methyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C12H11F3INO3 — CID 162568507

IUPACmethyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(I)cc1)NC(=O)C(F)(F)F
InChIInChI=1S/C12H11F3INO3/c1-20-10(18)9(17-11(19)12(13,14)15)6-7-2-4-8(16)5-3-7/h2-5,9H,6H2,1H3,(H,17,19)/t9-/m1/s1
InChIKeyGKRQVLQVCCOCRF-SECBINFHSA-N
MW401.12 g/mol
LogP2.05
Rot. Bonds4

About methyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

methyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 162568507) has the molecular formula C12H11F3INO3 and a molecular weight of 401.12 g/mol. Its IUPAC name is methyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID162568507
Molecular FormulaC12H11F3INO3
Molecular Weight401.12 g/mol
Exact Mass400.97
IUPAC Namemethyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(I)cc1)NC(=O)C(F)(F)F
InChIInChI=1S/C12H11F3INO3/c1-20-10(18)9(17-11(19)12(13,14)15)6-7-2-4-8(16)5-3-7/h2-5,9H,6H2,1H3,(H,17,19)/t9-/m1/s1
InChIKeyGKRQVLQVCCOCRF-SECBINFHSA-N
XLogP2.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.12
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(carbamoylamino)-3-(4-iodophenyl)propanoate
CID 69344480
methyl (2S)-2-(chloroamino)-3-(4-iodophenyl)propanoate
CID 91079167
methyl (2S)-2-(ethoxycarbonylamino)-3-(4-iodophenyl)propanoate
CID 86276354
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 3531744
methyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 588835
methyl (2S)-2-[[2-benzyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-3-phenylpropanoate
CID 102060954
methyl 3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 167996387
methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 125409147
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
methyl (2R)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoate
CID 175334706
propyl 3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11347207
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of methyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 162568507) is methyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for methyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for methyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is COC(=O)[C@@H](Cc1ccc(I)cc1)NC(=O)C(F)(F)F.
What is the InChIKey of methyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is GKRQVLQVCCOCRF-SECBINFHSA-N. The full InChI is InChI=1S/C12H11F3INO3/c1-20-10(18)9(17-11(19)12(13,14)15)6-7-2-4-8(16)5-3-7/h2-5,9H,6H2,1H3,(H,17,19)/t9-/m1/s1.
What are the key properties of methyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
methyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 401.12 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 162568507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).