ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate;hydrochloride

C9H14ClFN2O2 — CID 171240216

IUPACethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@H](N)c1ccc[nH]1.Cl
InChIInChI=1S/C9H13FN2O2.ClH/c1-2-14-9(13)7(10)8(11)6-4-3-5-12-6;/h3-5,7-8,12H,2,11H2,1H3;1H/t7?,8-;/m1./s1
InChIKeyFSPHAFVARKLUEA-LTTWWRRRSA-N
MW236.67 g/mol
LogP1.34
Rot. Bonds4

About ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate;hydrochloride

ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate;hydrochloride (PubChem CID 171240216) has the molecular formula C9H14ClFN2O2 and a molecular weight of 236.67 g/mol. Its IUPAC name is ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate;hydrochloride
PubChem CID171240216
Molecular FormulaC9H14ClFN2O2
Molecular Weight236.67 g/mol
Exact Mass236.07
IUPAC Nameethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)[C@H](N)c1ccc[nH]1.Cl
InChIInChI=1S/C9H13FN2O2.ClH/c1-2-14-9(13)7(10)8(11)6-4-3-5-12-6;/h3-5,7-8,12H,2,11H2,1H3;1H/t7?,8-;/m1./s1
InChIKeyFSPHAFVARKLUEA-LTTWWRRRSA-N
XLogP1.34
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.67
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate
CID 171240215
diethyl 2-[bis(1H-pyrrol-2-yl)methyl]propanedioate
CID 86039346
ethyl (2S,3R)-2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate
CID 101221503
ethyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate
CID 171867443
ethyl (3R)-3-amino-3-(2,6-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171240018
ethyl (3S)-3-amino-3-(2-bromophenyl)-2-fluoropropanoate;hydrochloride
CID 171245544
ethyl (3R)-3-amino-2-fluoro-3-(6-methyl-2-pyridinyl)propanoate;hydrochloride
CID 171243263
ethyl (3S)-3-amino-3-(2,3-dimethylphenyl)-2-fluoropropanoate;hydrochloride
CID 171247236
4-amino-3-methyl-4-(1H-pyrrol-2-yl)butanoic acid
CID 116938180
ethyl (3S)-3-amino-3-(2,3-difluorophenyl)-2-fluoropropanoate;hydrochloride
CID 171247764
ethyl (3S)-3-amino-2-fluoro-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride
CID 171247677
ethyl (3R)-3-amino-2-fluoro-3-(4-methoxyphenyl)propanoate;hydrochloride
CID 171239902

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate;hydrochloride (CID 171240216) is ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate;hydrochloride is CCOC(=O)C(F)[C@H](N)c1ccc[nH]1.Cl.
What is the InChIKey of ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate;hydrochloride?
The InChIKey is FSPHAFVARKLUEA-LTTWWRRRSA-N. The full InChI is InChI=1S/C9H13FN2O2.ClH/c1-2-14-9(13)7(10)8(11)6-4-3-5-12-6;/h3-5,7-8,12H,2,11H2,1H3;1H/t7?,8-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate;hydrochloride?
ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate;hydrochloride has a molecular weight of 236.67 g/mol, XLogP of 1.34, 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-fluoro-3-(1H-pyrrol-2-yl)propanoate;hydrochloride is sourced from PubChem (CID 171240216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).