methyl (3S)-3-amino-3-(3-bromo-2-fluorophenyl)propanoate;hydrochloride

C10H12BrClFNO2 — CID 171240901

IUPACmethyl (3S)-3-amino-3-(3-bromo-2-fluorophenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1cccc(Br)c1F.Cl
InChIInChI=1S/C10H11BrFNO2.ClH/c1-15-9(14)5-8(13)6-3-2-4-7(11)10(6)12;/h2-4,8H,5,13H2,1H3;1H/t8-;/m0./s1
InChIKeyMDWZUDCTLIIQNK-QRPNPIFTSA-N
MW312.57 g/mol
LogP2.57
Rot. Bonds3

About methyl (3S)-3-amino-3-(3-bromo-2-fluorophenyl)propanoate;hydrochloride

methyl (3S)-3-amino-3-(3-bromo-2-fluorophenyl)propanoate;hydrochloride (PubChem CID 171240901) has the molecular formula C10H12BrClFNO2 and a molecular weight of 312.57 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(3-bromo-2-fluorophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(3-bromo-2-fluorophenyl)propanoate;hydrochloride
PubChem CID171240901
Molecular FormulaC10H12BrClFNO2
Molecular Weight312.57 g/mol
Exact Mass310.97
IUPAC Namemethyl (3S)-3-amino-3-(3-bromo-2-fluorophenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1cccc(Br)c1F.Cl
InChIInChI=1S/C10H11BrFNO2.ClH/c1-15-9(14)5-8(13)6-3-2-4-7(11)10(6)12;/h2-4,8H,5,13H2,1H3;1H/t8-;/m0./s1
InChIKeyMDWZUDCTLIIQNK-QRPNPIFTSA-N
XLogP2.57
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.57
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-amino-3-(2,3-difluorophenyl)propanoate
CID 63668898
methyl (3R)-3-amino-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride
CID 171247663
methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate;hydrochloride
CID 171243020
methyl (3R)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
CID 171249752
methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
CID 171243019
1-(3-bromo-2-fluorophenyl)-3-methylbut-3-en-1-amine
CID 107953308
methyl 2-(3-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 106644466
(2R)-2-amino-2-(3-bromo-2-fluorophenyl)ethanol
CID 66514745
(1R)-1-(3-bromo-2-fluorophenyl)propan-1-amine
CID 131190372
methyl (3R)-3-amino-3-(2-iodophenyl)propanoate;hydrochloride
CID 171249924
methyl (3S)-3-amino-3-(2-iodophenyl)propanoate;hydrochloride
CID 171243191
(1R)-1-(3-bromo-2-fluorophenyl)-2-fluoroethanamine
CID 124707209

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(3-bromo-2-fluorophenyl)propanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-(3-bromo-2-fluorophenyl)propanoate;hydrochloride (CID 171240901) is methyl (3S)-3-amino-3-(3-bromo-2-fluorophenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-(3-bromo-2-fluorophenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-(3-bromo-2-fluorophenyl)propanoate;hydrochloride is COC(=O)C[C@H](N)c1cccc(Br)c1F.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-(3-bromo-2-fluorophenyl)propanoate;hydrochloride?
The InChIKey is MDWZUDCTLIIQNK-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H11BrFNO2.ClH/c1-15-9(14)5-8(13)6-3-2-4-7(11)10(6)12;/h2-4,8H,5,13H2,1H3;1H/t8-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-(3-bromo-2-fluorophenyl)propanoate;hydrochloride?
methyl (3S)-3-amino-3-(3-bromo-2-fluorophenyl)propanoate;hydrochloride has a molecular weight of 312.57 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(3-bromo-2-fluorophenyl)propanoate;hydrochloride is sourced from PubChem (CID 171240901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).