ethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-6-yl)propanoate;hydrochloride

C13H15ClF2N2O2 — CID 171241471

IUPACethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-6-yl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@H](N)c1ccc2cc[nH]c2c1.Cl
InChIInChI=1S/C13H14F2N2O2.ClH/c1-2-19-12(18)13(14,15)11(16)9-4-3-8-5-6-17-10(8)7-9;/h3-7,11,17H,2,16H2,1H3;1H/t11-;/m1./s1
InChIKeyKXFUGNQUGXAATM-RFVHGSKJSA-N
MW304.72 g/mol
LogP2.79
Rot. Bonds4

About ethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-6-yl)propanoate;hydrochloride

ethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-6-yl)propanoate;hydrochloride (PubChem CID 171241471) has the molecular formula C13H15ClF2N2O2 and a molecular weight of 304.72 g/mol. Its IUPAC name is ethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-6-yl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-6-yl)propanoate;hydrochloride
PubChem CID171241471
Molecular FormulaC13H15ClF2N2O2
Molecular Weight304.72 g/mol
Exact Mass304.08
IUPAC Nameethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-6-yl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@H](N)c1ccc2cc[nH]c2c1.Cl
InChIInChI=1S/C13H14F2N2O2.ClH/c1-2-19-12(18)13(14,15)11(16)9-4-3-8-5-6-17-10(8)7-9;/h3-7,11,17H,2,16H2,1H3;1H/t11-;/m1./s1
InChIKeyKXFUGNQUGXAATM-RFVHGSKJSA-N
XLogP2.79
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.72
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-5-yl)propanoate
CID 171241453
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;hydrochloride
CID 171247769
ethyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate
CID 171225204
(1S)-2,2,2-trifluoro-1-(1H-indol-6-yl)ethanamine;hydrochloride
CID 171248192
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate
CID 171247768
(1R)-2,2,2-trifluoro-1-(1H-indol-6-yl)ethanamine
CID 66510965
ethyl (3S)-3-amino-3-(3-bromo-4-hydroxyphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171247813
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoate
CID 171239890
ethyl (3S)-3-amino-3-(4-tert-butylphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171246981
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride
CID 171245566
ethyl (3S)-3-amino-2,2-difluoro-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 171247388

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-6-yl)propanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-6-yl)propanoate;hydrochloride (CID 171241471) is ethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-6-yl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-6-yl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-6-yl)propanoate;hydrochloride is CCOC(=O)C(F)(F)[C@H](N)c1ccc2cc[nH]c2c1.Cl.
What is the InChIKey of ethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-6-yl)propanoate;hydrochloride?
The InChIKey is KXFUGNQUGXAATM-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H14F2N2O2.ClH/c1-2-19-12(18)13(14,15)11(16)9-4-3-8-5-6-17-10(8)7-9;/h3-7,11,17H,2,16H2,1H3;1H/t11-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-6-yl)propanoate;hydrochloride?
ethyl (3R)-3-amino-2,2-difluoro-3-(1H-indol-6-yl)propanoate;hydrochloride has a molecular weight of 304.72 g/mol, XLogP of 2.79, 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-6-yl)propanoate;hydrochloride is sourced from PubChem (CID 171241471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).