methyl 2-[5-amino-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetate

C14H16F4N2O2 — CID 164549724

IUPACmethyl 2-[5-amino-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1cc(N)c(C(F)(F)F)cc1N1CC[C@@H](F)C1
InChIInChI=1S/C14H16F4N2O2/c1-22-13(21)5-8-4-11(19)10(14(16,17)18)6-12(8)20-3-2-9(15)7-20/h4,6,9H,2-3,5,7,19H2,1H3/t9-/m1/s1
InChIKeyTYEMJCRXGDVIQH-SECBINFHSA-N
MW320.29 g/mol
LogP2.55
Rot. Bonds3

About methyl 2-[5-amino-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetate

methyl 2-[5-amino-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetate (PubChem CID 164549724) has the molecular formula C14H16F4N2O2 and a molecular weight of 320.29 g/mol. Its IUPAC name is methyl 2-[5-amino-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-amino-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetate
PubChem CID164549724
Molecular FormulaC14H16F4N2O2
Molecular Weight320.29 g/mol
Exact Mass320.11
IUPAC Namemethyl 2-[5-amino-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1cc(N)c(C(F)(F)F)cc1N1CC[C@@H](F)C1
InChIInChI=1S/C14H16F4N2O2/c1-22-13(21)5-8-4-11(19)10(14(16,17)18)6-12(8)20-3-2-9(15)7-20/h4,6,9H,2-3,5,7,19H2,1H3/t9-/m1/s1
InChIKeyTYEMJCRXGDVIQH-SECBINFHSA-N
XLogP2.55
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-[[1-[2-(2-chloro-3,5-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carbonyl]amino]-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetate
CID 164549704
ethyl 2-[5-amino-2-bromo-4-(trifluoromethyl)phenyl]acetate
CID 134633507
ethyl 2-[4-amino-2,5-bis(trifluoromethyl)phenyl]acetate
CID 134633207
3-fluoro-4-(3-fluoropyrrolidin-1-yl)benzoic acid
CID 123634729
tert-butyl N-[(3R)-1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 141496913
methyl 2-[3-amino-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 134677475
methyl 2-[3-amino-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 133098272
tert-butyl N-[2-[2,5-difluoro-4-(3-fluoropyrrolidin-1-yl)phenyl]ethyl]carbamate
CID 175196167
ethyl (3S)-1-[4-amino-3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 59410086
3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylbenzamide
CID 82999420
3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide
CID 64571235
methyl 2-(2-amino-4-fluorophenyl)acetate
CID 54072159

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-amino-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[5-amino-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetate (CID 164549724) is methyl 2-[5-amino-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[5-amino-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[5-amino-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetate is COC(=O)Cc1cc(N)c(C(F)(F)F)cc1N1CC[C@@H](F)C1.
What is the InChIKey of methyl 2-[5-amino-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetate?
The InChIKey is TYEMJCRXGDVIQH-SECBINFHSA-N. The full InChI is InChI=1S/C14H16F4N2O2/c1-22-13(21)5-8-4-11(19)10(14(16,17)18)6-12(8)20-3-2-9(15)7-20/h4,6,9H,2-3,5,7,19H2,1H3/t9-/m1/s1.
What are the key properties of methyl 2-[5-amino-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetate?
methyl 2-[5-amino-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetate has a molecular weight of 320.29 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-amino-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 164549724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).