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

C13H14F2N2O2 — CID 171245503

IUPACethyl (3S)-3-amino-2,2-difluoro-3-(1H-indol-3-yl)propanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1c[nH]c2ccccc12
InChIInChI=1S/C13H14F2N2O2/c1-2-19-12(18)13(14,15)11(16)9-7-17-10-6-4-3-5-8(9)10/h3-7,11,17H,2,16H2,1H3/t11-/m0/s1
InChIKeyPREWKURYYCFOBS-NSHDSACASA-N
MW268.26 g/mol
LogP2.37
Rot. Bonds4

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

ethyl (3S)-3-amino-2,2-difluoro-3-(1H-indol-3-yl)propanoate (PubChem CID 171245503) has the molecular formula C13H14F2N2O2 and a molecular weight of 268.26 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2,2-difluoro-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2,2-difluoro-3-(1H-indol-3-yl)propanoate
PubChem CID171245503
Molecular FormulaC13H14F2N2O2
Molecular Weight268.26 g/mol
Exact Mass268.10
IUPAC Nameethyl (3S)-3-amino-2,2-difluoro-3-(1H-indol-3-yl)propanoate
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1c[nH]c2ccccc12
InChIInChI=1S/C13H14F2N2O2/c1-2-19-12(18)13(14,15)11(16)9-7-17-10-6-4-3-5-8(9)10/h3-7,11,17H,2,16H2,1H3/t11-/m0/s1
InChIKeyPREWKURYYCFOBS-NSHDSACASA-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 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate
CID 4527747
diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate
CID 40525406
ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate
CID 67232223
(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethanamine
CID 42553559
ethyl (3S)-3-amino-2,2-difluoro-3-[2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171248576
(3S)-3-amino-2,2-difluoro-3-(1H-indol-3-yl)propan-1-ol;hydrochloride
CID 171245512
propyl (3R)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate
CID 15364989
ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate
CID 14735622
(1R)-1-(1H-indol-3-yl)-2,2-dimethylpropan-1-amine
CID 131535143
ethyl 2-(1H-indol-3-yl)-4-oxobutanoate
CID 75252498
ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxynaphthalen-1-yl)propanoate
CID 171243772
ethyl (3R)-3-amino-3-(2-ethoxynaphthalen-1-yl)-2,2-difluoropropanoate;hydrochloride
CID 171244101

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2,2-difluoro-3-(1H-indol-3-yl)propanoate?
The IUPAC name of ethyl (3S)-3-amino-2,2-difluoro-3-(1H-indol-3-yl)propanoate (CID 171245503) is ethyl (3S)-3-amino-2,2-difluoro-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-2,2-difluoro-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for ethyl (3S)-3-amino-2,2-difluoro-3-(1H-indol-3-yl)propanoate is CCOC(=O)C(F)(F)[C@@H](N)c1c[nH]c2ccccc12.
What is the InChIKey of ethyl (3S)-3-amino-2,2-difluoro-3-(1H-indol-3-yl)propanoate?
The InChIKey is PREWKURYYCFOBS-NSHDSACASA-N. The full InChI is InChI=1S/C13H14F2N2O2/c1-2-19-12(18)13(14,15)11(16)9-7-17-10-6-4-3-5-8(9)10/h3-7,11,17H,2,16H2,1H3/t11-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-2,2-difluoro-3-(1H-indol-3-yl)propanoate?
ethyl (3S)-3-amino-2,2-difluoro-3-(1H-indol-3-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 (3S)-3-amino-2,2-difluoro-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 171245503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).