ethyl (2R)-3,3,3-trifluoro-2-(2-methylanilino)-2-(propan-2-yloxycarbonylamino)propanoate

C16H21F3N2O4 — CID 6583146

IUPACethyl (2R)-3,3,3-trifluoro-2-(2-methylanilino)-2-(propan-2-yloxycarbonylamino)propanoate
SMILESCCOC(=O)[C@](NC(=O)OC(C)C)(Nc1ccccc1C)C(F)(F)F
InChIInChI=1S/C16H21F3N2O4/c1-5-24-13(22)15(16(17,18)19,21-14(23)25-10(2)3)20-12-9-7-6-8-11(12)4/h6-10,20H,5H2,1-4H3,(H,21,23)/t15-/m1/s1
InChIKeyRIPQUMBAPKWGKH-OAHLLOKOSA-N
MW362.35 g/mol
LogP3.36
Rot. Bonds6

About ethyl (2R)-3,3,3-trifluoro-2-(2-methylanilino)-2-(propan-2-yloxycarbonylamino)propanoate

ethyl (2R)-3,3,3-trifluoro-2-(2-methylanilino)-2-(propan-2-yloxycarbonylamino)propanoate (PubChem CID 6583146) has the molecular formula C16H21F3N2O4 and a molecular weight of 362.35 g/mol. Its IUPAC name is ethyl (2R)-3,3,3-trifluoro-2-(2-methylanilino)-2-(propan-2-yloxycarbonylamino)propanoate.

Molecular Properties

Compound Nameethyl (2R)-3,3,3-trifluoro-2-(2-methylanilino)-2-(propan-2-yloxycarbonylamino)propanoate
PubChem CID6583146
Molecular FormulaC16H21F3N2O4
Molecular Weight362.35 g/mol
Exact Mass362.15
IUPAC Nameethyl (2R)-3,3,3-trifluoro-2-(2-methylanilino)-2-(propan-2-yloxycarbonylamino)propanoate
SMILESCCOC(=O)[C@](NC(=O)OC(C)C)(Nc1ccccc1C)C(F)(F)F
InChIInChI=1S/C16H21F3N2O4/c1-5-24-13(22)15(16(17,18)19,21-14(23)25-10(2)3)20-12-9-7-6-8-11(12)4/h6-10,20H,5H2,1-4H3,(H,21,23)/t15-/m1/s1
InChIKeyRIPQUMBAPKWGKH-OAHLLOKOSA-N
XLogP3.36
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[2-(trifluoromethyl)anilino]propanoate
CID 630134
ethyl 2-(2-chloroanilino)-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 2802325
ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(2-methoxyanilino)propanoate
CID 7037440
ethyl 2,3-dimethyl-2-(2-methylanilino)butanoate
CID 62487923
ethyl 2-acetamido-2-(2,4-dimethylanilino)-3,3,3-trifluoropropanoate
CID 540538
ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
CID 7037296
ethyl 3-methoxy-2-methyl-2-(2-methylanilino)butanoate
CID 113481767
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
ethyl 3,3,3-trifluoro-2-(2-fluoroanilino)-2-[(4-methoxybenzoyl)amino]propanoate
CID 3803099
ethyl 3,3,3-trifluoro-2-(4-methylanilino)-2-(phenylmethoxycarbonylamino)propanoate
CID 3654902
ethyl 3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[2-(trifluoromethyl)anilino]propanoate
CID 4103970
ethyl 4-[[(2S)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate
CID 40560101

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3,3,3-trifluoro-2-(2-methylanilino)-2-(propan-2-yloxycarbonylamino)propanoate?
The IUPAC name of ethyl (2R)-3,3,3-trifluoro-2-(2-methylanilino)-2-(propan-2-yloxycarbonylamino)propanoate (CID 6583146) is ethyl (2R)-3,3,3-trifluoro-2-(2-methylanilino)-2-(propan-2-yloxycarbonylamino)propanoate.
What is the SMILES notation for ethyl (2R)-3,3,3-trifluoro-2-(2-methylanilino)-2-(propan-2-yloxycarbonylamino)propanoate?
The canonical SMILES for ethyl (2R)-3,3,3-trifluoro-2-(2-methylanilino)-2-(propan-2-yloxycarbonylamino)propanoate is CCOC(=O)[C@](NC(=O)OC(C)C)(Nc1ccccc1C)C(F)(F)F.
What is the InChIKey of ethyl (2R)-3,3,3-trifluoro-2-(2-methylanilino)-2-(propan-2-yloxycarbonylamino)propanoate?
The InChIKey is RIPQUMBAPKWGKH-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H21F3N2O4/c1-5-24-13(22)15(16(17,18)19,21-14(23)25-10(2)3)20-12-9-7-6-8-11(12)4/h6-10,20H,5H2,1-4H3,(H,21,23)/t15-/m1/s1.
What are the key properties of ethyl (2R)-3,3,3-trifluoro-2-(2-methylanilino)-2-(propan-2-yloxycarbonylamino)propanoate?
ethyl (2R)-3,3,3-trifluoro-2-(2-methylanilino)-2-(propan-2-yloxycarbonylamino)propanoate has a molecular weight of 362.35 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3,3,3-trifluoro-2-(2-methylanilino)-2-(propan-2-yloxycarbonylamino)propanoate is sourced from PubChem (CID 6583146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).