ethyl (2S)-2-amino-2-(benzo[f]quinolin-3-ylmethyl)-3,3,3-trifluoropropanoate

C19H17F3N2O2 — CID 122372496

IUPACethyl (2S)-2-amino-2-(benzo[f]quinolin-3-ylmethyl)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)[C@@](N)(Cc1ccc2c(ccc3ccccc32)n1)C(F)(F)F
InChIInChI=1S/C19H17F3N2O2/c1-2-26-17(25)18(23,19(20,21)22)11-13-8-9-15-14-6-4-3-5-12(14)7-10-16(15)24-13/h3-10H,2,11,23H2,1H3/t18-/m0/s1
InChIKeyAYTOKGSLOJUQNT-SFHVURJKSA-N
MW362.35 g/mol
LogP3.75
Rot. Bonds4

About ethyl (2S)-2-amino-2-(benzo[f]quinolin-3-ylmethyl)-3,3,3-trifluoropropanoate

ethyl (2S)-2-amino-2-(benzo[f]quinolin-3-ylmethyl)-3,3,3-trifluoropropanoate (PubChem CID 122372496) has the molecular formula C19H17F3N2O2 and a molecular weight of 362.35 g/mol. Its IUPAC name is ethyl (2S)-2-amino-2-(benzo[f]quinolin-3-ylmethyl)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-2-(benzo[f]quinolin-3-ylmethyl)-3,3,3-trifluoropropanoate
PubChem CID122372496
Molecular FormulaC19H17F3N2O2
Molecular Weight362.35 g/mol
Exact Mass362.12
IUPAC Nameethyl (2S)-2-amino-2-(benzo[f]quinolin-3-ylmethyl)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)[C@@](N)(Cc1ccc2c(ccc3ccccc32)n1)C(F)(F)F
InChIInChI=1S/C19H17F3N2O2/c1-2-26-17(25)18(23,19(20,21)22)11-13-8-9-15-14-6-4-3-5-12(14)7-10-16(15)24-13/h3-10H,2,11,23H2,1H3/t18-/m0/s1
InChIKeyAYTOKGSLOJUQNT-SFHVURJKSA-N
XLogP3.75
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 56840522
3-ethoxy-2-methyl-3-oxo-2-(quinolin-2-ylmethyl)propanoic acid
CID 103973764
ethyl (2S)-2-amino-2-methyl-3-naphthalen-1-ylpropanoate
CID 11173902
ethyl 3,3,3-trifluoro-2-hydroxy-2-naphthalen-1-ylpropanoate
CID 12060174
ethyl acetate;phenanthrene
CID 160726264
ethyl 2,2-difluoro-2-naphthalen-2-ylacetate
CID 12585543
ethyl (2S)-2-amino-2-(trifluoromethyl)butanoate
CID 10821843
ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate
CID 15698185
methyl (2R)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 10922854
ethyl 2-amino-2-naphthalen-1-ylpropanoate
CID 60796061
ethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate
CID 15048899
ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxynaphthalen-1-yl)propanoate
CID 171243772

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-2-(benzo[f]quinolin-3-ylmethyl)-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl (2S)-2-amino-2-(benzo[f]quinolin-3-ylmethyl)-3,3,3-trifluoropropanoate (CID 122372496) is ethyl (2S)-2-amino-2-(benzo[f]quinolin-3-ylmethyl)-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl (2S)-2-amino-2-(benzo[f]quinolin-3-ylmethyl)-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl (2S)-2-amino-2-(benzo[f]quinolin-3-ylmethyl)-3,3,3-trifluoropropanoate is CCOC(=O)[C@@](N)(Cc1ccc2c(ccc3ccccc32)n1)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-amino-2-(benzo[f]quinolin-3-ylmethyl)-3,3,3-trifluoropropanoate?
The InChIKey is AYTOKGSLOJUQNT-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17F3N2O2/c1-2-26-17(25)18(23,19(20,21)22)11-13-8-9-15-14-6-4-3-5-12(14)7-10-16(15)24-13/h3-10H,2,11,23H2,1H3/t18-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-2-(benzo[f]quinolin-3-ylmethyl)-3,3,3-trifluoropropanoate?
ethyl (2S)-2-amino-2-(benzo[f]quinolin-3-ylmethyl)-3,3,3-trifluoropropanoate has a molecular weight of 362.35 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-2-(benzo[f]quinolin-3-ylmethyl)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 122372496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).