ethyl (3S)-3-amino-2,2-difluoro-3-(1-methylpyrrol-2-yl)propanoate;hydrochloride

C10H15ClF2N2O2 — CID 171250552

IUPACethyl (3S)-3-amino-2,2-difluoro-3-(1-methylpyrrol-2-yl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1cccn1C.Cl
InChIInChI=1S/C10H14F2N2O2.ClH/c1-3-16-9(15)10(11,12)8(13)7-5-4-6-14(7)2;/h4-6,8H,3,13H2,1-2H3;1H/t8-;/m0./s1
InChIKeyFTQKNOOEFZPNDP-QRPNPIFTSA-N
MW268.69 g/mol
LogP1.65
Rot. Bonds4

About ethyl (3S)-3-amino-2,2-difluoro-3-(1-methylpyrrol-2-yl)propanoate;hydrochloride

ethyl (3S)-3-amino-2,2-difluoro-3-(1-methylpyrrol-2-yl)propanoate;hydrochloride (PubChem CID 171250552) has the molecular formula C10H15ClF2N2O2 and a molecular weight of 268.69 g/mol. Its IUPAC name is ethyl (3S)-3-amino-2,2-difluoro-3-(1-methylpyrrol-2-yl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-2,2-difluoro-3-(1-methylpyrrol-2-yl)propanoate;hydrochloride
PubChem CID171250552
Molecular FormulaC10H15ClF2N2O2
Molecular Weight268.69 g/mol
Exact Mass268.08
IUPAC Nameethyl (3S)-3-amino-2,2-difluoro-3-(1-methylpyrrol-2-yl)propanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@@H](N)c1cccn1C.Cl
InChIInChI=1S/C10H14F2N2O2.ClH/c1-3-16-9(15)10(11,12)8(13)7-5-4-6-14(7)2;/h4-6,8H,3,13H2,1-2H3;1H/t8-;/m0./s1
InChIKeyFTQKNOOEFZPNDP-QRPNPIFTSA-N
XLogP1.65
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.69
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride
CID 171245566
ethyl (3R)-3-amino-2,2-difluoro-3-(2-hydroxyphenyl)propanoate;hydrochloride
CID 171239923
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid
CID 171245565
(1S)-2,2,3,3,3-pentafluoro-1-(1-methylpyrrol-2-yl)propan-1-amine;hydrochloride
CID 171311904
ethyl (3S)-3-amino-2,2-difluoro-3-[2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171248576
ethyl (3S)-3-amino-2,2-difluoro-3-(5-methylfuran-2-yl)propanoate;hydrochloride
CID 171250473
ethyl (3S)-3-amino-2,2-difluoro-3-thiophen-2-ylpropanoate
CID 171243650
ethyl (3S)-3-amino-3-(4-tert-butylphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171246981
ethyl (3S)-3-amino-2,2-difluoro-3-(6-methyl-2-pyridinyl)propanoate;hydrochloride
CID 171249987
ethyl (3R)-3-amino-2,2-difluoro-3-naphthalen-2-ylpropanoate;hydrochloride
CID 171240057
ethyl (3S)-3-amino-3-(2,6-difluoro-3-methylphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171249740
ethyl (3R)-3-amino-3-(5-chlorofuran-2-yl)-2,2-difluoropropanoate;hydrochloride
CID 171244142

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-2,2-difluoro-3-(1-methylpyrrol-2-yl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-2,2-difluoro-3-(1-methylpyrrol-2-yl)propanoate;hydrochloride (CID 171250552) is ethyl (3S)-3-amino-2,2-difluoro-3-(1-methylpyrrol-2-yl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-2,2-difluoro-3-(1-methylpyrrol-2-yl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-2,2-difluoro-3-(1-methylpyrrol-2-yl)propanoate;hydrochloride is CCOC(=O)C(F)(F)[C@@H](N)c1cccn1C.Cl.
What is the InChIKey of ethyl (3S)-3-amino-2,2-difluoro-3-(1-methylpyrrol-2-yl)propanoate;hydrochloride?
The InChIKey is FTQKNOOEFZPNDP-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H14F2N2O2.ClH/c1-3-16-9(15)10(11,12)8(13)7-5-4-6-14(7)2;/h4-6,8H,3,13H2,1-2H3;1H/t8-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-2,2-difluoro-3-(1-methylpyrrol-2-yl)propanoate;hydrochloride?
ethyl (3S)-3-amino-2,2-difluoro-3-(1-methylpyrrol-2-yl)propanoate;hydrochloride has a molecular weight of 268.69 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-2,2-difluoro-3-(1-methylpyrrol-2-yl)propanoate;hydrochloride is sourced from PubChem (CID 171250552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).