ethyl (3S)-3-amino-3-(3-bromothiophen-2-yl)propanoate;hydrochloride

C9H13BrClNO2S — CID 171230640

IUPACethyl (3S)-3-amino-3-(3-bromothiophen-2-yl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1sccc1Br.Cl
InChIInChI=1S/C9H12BrNO2S.ClH/c1-2-13-8(12)5-7(11)9-6(10)3-4-14-9;/h3-4,7H,2,5,11H2,1H3;1H/t7-;/m0./s1
InChIKeyRTDCTCWMQZVWSK-FJXQXJEOSA-N
MW314.63 g/mol
LogP2.89
Rot. Bonds4

About ethyl (3S)-3-amino-3-(3-bromothiophen-2-yl)propanoate;hydrochloride

ethyl (3S)-3-amino-3-(3-bromothiophen-2-yl)propanoate;hydrochloride (PubChem CID 171230640) has the molecular formula C9H13BrClNO2S and a molecular weight of 314.63 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(3-bromothiophen-2-yl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(3-bromothiophen-2-yl)propanoate;hydrochloride
PubChem CID171230640
Molecular FormulaC9H13BrClNO2S
Molecular Weight314.63 g/mol
Exact Mass312.95
IUPAC Nameethyl (3S)-3-amino-3-(3-bromothiophen-2-yl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1sccc1Br.Cl
InChIInChI=1S/C9H12BrNO2S.ClH/c1-2-13-8(12)5-7(11)9-6(10)3-4-14-9;/h3-4,7H,2,5,11H2,1H3;1H/t7-;/m0./s1
InChIKeyRTDCTCWMQZVWSK-FJXQXJEOSA-N
XLogP2.89
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.63
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-amino-3-(3-bromothiophen-2-yl)propanamide
CID 115380713
ethyl 2-(3-bromothiophen-2-yl)pentanoate
CID 83043654
diethyl 2-[(3-bromothiophen-2-yl)-hydroxymethyl]propanedioate
CID 113298285
methyl 2-[2-amino-2-(3-bromothiophen-2-yl)ethoxy]acetate
CID 80535938
ethyl (3S)-3-amino-3-(2,5-dibromophenyl)propanoate;hydrochloride
CID 171235056
ethyl (3R)-3-amino-3-(2,5-dibromophenyl)propanoate;hydrochloride
CID 171215423
ethyl 2-[1-(3-bromothiophen-2-yl)ethylamino]propanoate
CID 61498304
(1S)-1-(3-bromothiophen-2-yl)-4-methylpentan-1-amine;hydrochloride
CID 171230637
ethyl (3S)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate;hydrochloride
CID 171219544
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)propanoate;hydrochloride
CID 171220782
5-amino-5-(3-bromothiophen-2-yl)-3,3-dimethylpentanoic acid
CID 80536071
ethyl (3R)-3-amino-3-(5-bromo-2-chlorophenyl)propanoate;hydrochloride
CID 171204005

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(3-bromothiophen-2-yl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(3-bromothiophen-2-yl)propanoate;hydrochloride (CID 171230640) is ethyl (3S)-3-amino-3-(3-bromothiophen-2-yl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(3-bromothiophen-2-yl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(3-bromothiophen-2-yl)propanoate;hydrochloride is CCOC(=O)C[C@H](N)c1sccc1Br.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(3-bromothiophen-2-yl)propanoate;hydrochloride?
The InChIKey is RTDCTCWMQZVWSK-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H12BrNO2S.ClH/c1-2-13-8(12)5-7(11)9-6(10)3-4-14-9;/h3-4,7H,2,5,11H2,1H3;1H/t7-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(3-bromothiophen-2-yl)propanoate;hydrochloride?
ethyl (3S)-3-amino-3-(3-bromothiophen-2-yl)propanoate;hydrochloride has a molecular weight of 314.63 g/mol, XLogP of 2.89, 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-3-(3-bromothiophen-2-yl)propanoate;hydrochloride is sourced from PubChem (CID 171230640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).