methyl (2R)-2-[methyl-(2-methyl-1H-pyrrole-3-carbonyl)amino]-2-(3,4,5-trifluorophenyl)acetate

C16H15F3N2O3 — CID 97225818

IUPACmethyl (2R)-2-[methyl-(2-methyl-1H-pyrrole-3-carbonyl)amino]-2-(3,4,5-trifluorophenyl)acetate
SMILESCOC(=O)[C@@H](c1cc(F)c(F)c(F)c1)N(C)C(=O)c1cc[nH]c1C
InChIInChI=1S/C16H15F3N2O3/c1-8-10(4-5-20-8)15(22)21(2)14(16(23)24-3)9-6-11(17)13(19)12(18)7-9/h4-7,14,20H,1-3H3/t14-/m1/s1
InChIKeyALEGETAADFDTJC-CQSZACIVSA-N
MW340.30 g/mol
LogP2.73
Rot. Bonds4

About methyl (2R)-2-[methyl-(2-methyl-1H-pyrrole-3-carbonyl)amino]-2-(3,4,5-trifluorophenyl)acetate

methyl (2R)-2-[methyl-(2-methyl-1H-pyrrole-3-carbonyl)amino]-2-(3,4,5-trifluorophenyl)acetate (PubChem CID 97225818) has the molecular formula C16H15F3N2O3 and a molecular weight of 340.30 g/mol. Its IUPAC name is methyl (2R)-2-[methyl-(2-methyl-1H-pyrrole-3-carbonyl)amino]-2-(3,4,5-trifluorophenyl)acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[methyl-(2-methyl-1H-pyrrole-3-carbonyl)amino]-2-(3,4,5-trifluorophenyl)acetate
PubChem CID97225818
Molecular FormulaC16H15F3N2O3
Molecular Weight340.30 g/mol
Exact Mass340.10
IUPAC Namemethyl (2R)-2-[methyl-(2-methyl-1H-pyrrole-3-carbonyl)amino]-2-(3,4,5-trifluorophenyl)acetate
SMILESCOC(=O)[C@@H](c1cc(F)c(F)c(F)c1)N(C)C(=O)c1cc[nH]c1C
InChIInChI=1S/C16H15F3N2O3/c1-8-10(4-5-20-8)15(22)21(2)14(16(23)24-3)9-6-11(17)13(19)12(18)7-9/h4-7,14,20H,1-3H3/t14-/m1/s1
InChIKeyALEGETAADFDTJC-CQSZACIVSA-N
XLogP2.73
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[methyl-[methyl(propan-2-yl)carbamoyl]amino]-2-(3,4,5-trifluorophenyl)acetate
CID 86818756
methyl (2R)-2-[methyl(2-pyridin-4-ylethyl)amino]-2-(3,4,5-trifluorophenyl)acetate
CID 97061302
methyl 2-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]-methylamino]-2-(3,4,5-trifluorophenyl)acetate
CID 71851891
ethane;ethyl 2-methyl-1H-pyrrole-3-carboxylate
CID 145287449
methyl 2-(3-fluorophenyl)-2-[methyl-(4-methylpyridazine-3-carbonyl)amino]acetate
CID 166342391
methyl (2R)-2-[methyl-(3-methylfuran-2-carbonyl)amino]-2-phenylacetate
CID 95772953
methyl 3-fluoro-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methylbenzoate
CID 117393527
3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropanamide
CID 171868510
2-methylpropyl 2-methyl-1H-pyrrole-3-carboxylate
CID 102035979
methyl 3-(3,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863651
methyl 2-(dimethylamino)-2-(1H-pyrrol-3-yl)acetate
CID 116857108
N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-methoxy-2-phenylacetamide
CID 110026135

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[methyl-(2-methyl-1H-pyrrole-3-carbonyl)amino]-2-(3,4,5-trifluorophenyl)acetate?
The IUPAC name of methyl (2R)-2-[methyl-(2-methyl-1H-pyrrole-3-carbonyl)amino]-2-(3,4,5-trifluorophenyl)acetate (CID 97225818) is methyl (2R)-2-[methyl-(2-methyl-1H-pyrrole-3-carbonyl)amino]-2-(3,4,5-trifluorophenyl)acetate.
What is the SMILES notation for methyl (2R)-2-[methyl-(2-methyl-1H-pyrrole-3-carbonyl)amino]-2-(3,4,5-trifluorophenyl)acetate?
The canonical SMILES for methyl (2R)-2-[methyl-(2-methyl-1H-pyrrole-3-carbonyl)amino]-2-(3,4,5-trifluorophenyl)acetate is COC(=O)[C@@H](c1cc(F)c(F)c(F)c1)N(C)C(=O)c1cc[nH]c1C.
What is the InChIKey of methyl (2R)-2-[methyl-(2-methyl-1H-pyrrole-3-carbonyl)amino]-2-(3,4,5-trifluorophenyl)acetate?
The InChIKey is ALEGETAADFDTJC-CQSZACIVSA-N. The full InChI is InChI=1S/C16H15F3N2O3/c1-8-10(4-5-20-8)15(22)21(2)14(16(23)24-3)9-6-11(17)13(19)12(18)7-9/h4-7,14,20H,1-3H3/t14-/m1/s1.
What are the key properties of methyl (2R)-2-[methyl-(2-methyl-1H-pyrrole-3-carbonyl)amino]-2-(3,4,5-trifluorophenyl)acetate?
methyl (2R)-2-[methyl-(2-methyl-1H-pyrrole-3-carbonyl)amino]-2-(3,4,5-trifluorophenyl)acetate has a molecular weight of 340.30 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[methyl-(2-methyl-1H-pyrrole-3-carbonyl)amino]-2-(3,4,5-trifluorophenyl)acetate is sourced from PubChem (CID 97225818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).