ethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-5-yl)propanoate

C13H14F2N2O2 — CID 171241453

IUPACethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-5-yl)propanoate
SMILESCCOC(=O)C(F)(F)[C@H](N)c1ccc2[nH]ccc2c1
InChIInChI=1S/C13H14F2N2O2/c1-2-19-12(18)13(14,15)11(16)9-3-4-10-8(7-9)5-6-17-10/h3-7,11,17H,2,16H2,1H3/t11-/m1/s1
InChIKeyIOTGGCBQSZLRGF-LLVKDONJSA-N
MW268.26 g/mol
LogP2.37
Rot. Bonds4

About ethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-5-yl)propanoate

ethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-5-yl)propanoate (PubChem CID 171241453) has the molecular formula C13H14F2N2O2 and a molecular weight of 268.26 g/mol. Its IUPAC name is ethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-5-yl)propanoate
PubChem CID171241453
Molecular FormulaC13H14F2N2O2
Molecular Weight268.26 g/mol
Exact Mass268.10
IUPAC Nameethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-5-yl)propanoate
SMILESCCOC(=O)C(F)(F)[C@H](N)c1ccc2[nH]ccc2c1
InChIInChI=1S/C13H14F2N2O2/c1-2-19-12(18)13(14,15)11(16)9-3-4-10-8(7-9)5-6-17-10/h3-7,11,17H,2,16H2,1H3/t11-/m1/s1
InChIKeyIOTGGCBQSZLRGF-LLVKDONJSA-N
XLogP2.37
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-6-yl)propanoate;hydrochloride
CID 171241471
ethyl (3R)-3-amino-2,2-difluoro-3-naphthalen-2-ylpropanoate;hydrochloride
CID 171240057
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate
CID 171247768
methyl (3S)-3-amino-3-(1H-indol-5-yl)-2,2-dimethylpropanoate;hydrochloride
CID 171248172
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoate
CID 171239890
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 171247769
ethyl (3S)-3-amino-3-(3-chloro-4-fluorophenyl)-2,2-difluoropropanoate
CID 171246798
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid
CID 171245565
ethyl (3S)-3-amino-2,2-difluoro-3-(4-methyl-3-nitrophenyl)propanoate
CID 171248680
ethyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-difluoropropanoate
CID 171244715
ethyl (3S)-3-amino-3-(3-bromo-4-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171247813
ethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate
CID 171246535

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-5-yl)propanoate?
The IUPAC name of ethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-5-yl)propanoate (CID 171241453) is ethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-5-yl)propanoate.
What is the SMILES notation for ethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-5-yl)propanoate?
The canonical SMILES for ethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-5-yl)propanoate is CCOC(=O)C(F)(F)[C@H](N)c1ccc2[nH]ccc2c1.
What is the InChIKey of ethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-5-yl)propanoate?
The InChIKey is IOTGGCBQSZLRGF-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14F2N2O2/c1-2-19-12(18)13(14,15)11(16)9-3-4-10-8(7-9)5-6-17-10/h3-7,11,17H,2,16H2,1H3/t11-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-5-yl)propanoate?
ethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-5-yl)propanoate has a molecular weight of 268.26 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-5-yl)propanoate is sourced from PubChem (CID 171241453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).