ethyl 5-amino-5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethylpentanoate

C14H22BrNO2S — CID 79991353

IUPACethyl 5-amino-5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethylpentanoate
SMILESCCOC(=O)CC(C)(C)CC(N)c1cc(C)c(Br)s1
InChIInChI=1S/C14H22BrNO2S/c1-5-18-12(17)8-14(3,4)7-10(16)11-6-9(2)13(15)19-11/h6,10H,5,7-8,16H2,1-4H3
InChIKeyMZVRTTGFBSBNQG-UHFFFAOYSA-N
MW348.31 g/mol
LogP4.19
Rot. Bonds6

About ethyl 5-amino-5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethylpentanoate

ethyl 5-amino-5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethylpentanoate (PubChem CID 79991353) has the molecular formula C14H22BrNO2S and a molecular weight of 348.31 g/mol. Its IUPAC name is ethyl 5-amino-5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethylpentanoate.

Molecular Properties

Compound Nameethyl 5-amino-5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethylpentanoate
PubChem CID79991353
Molecular FormulaC14H22BrNO2S
Molecular Weight348.31 g/mol
Exact Mass347.06
IUPAC Nameethyl 5-amino-5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethylpentanoate
SMILESCCOC(=O)CC(C)(C)CC(N)c1cc(C)c(Br)s1
InChIInChI=1S/C14H22BrNO2S/c1-5-18-12(17)8-14(3,4)7-10(16)11-6-9(2)13(15)19-11/h6,10H,5,7-8,16H2,1-4H3
InChIKeyMZVRTTGFBSBNQG-UHFFFAOYSA-N
XLogP4.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-amino-4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethylbutanoate
CID 79991140
4-amino-4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethylbutanamide
CID 79991570
1-(5-bromo-4-methylthiophen-2-yl)-3,3,3-trifluoropropan-1-amine
CID 79990885
ethyl 5-amino-3,3-dimethyl-5-(4-propylphenyl)pentanoate
CID 62935026
methyl 2-[2-amino-2-(5-bromo-4-methylthiophen-2-yl)ethoxy]acetate
CID 79991245
ethyl 5-amino-5-(3,4-dichlorophenyl)-3,3-dimethylpentanoate
CID 62932808
(4S)-4-amino-4-(5-bromo-4-methylthiophen-2-yl)butan-1-ol;hydrochloride
CID 171222868
(S)-(5-bromo-4-methylthiophen-2-yl)-diethoxyphosphorylmethanamine
CID 171191732
1-(5-bromo-4-methylthiophen-2-yl)-4-methoxybutan-1-amine
CID 105055102
ethyl 5-amino-5-(4,5-dibromothiophen-2-yl)-3-methylpentanoate
CID 80535552
1-(5-bromo-4-methylthiophen-2-yl)-2-propan-2-yloxyethanamine
CID 105013420
(1R)-1-(5-bromo-4-methylthiophen-2-yl)-3,3-difluoropropan-1-amine
CID 171313610

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethylpentanoate?
The IUPAC name of ethyl 5-amino-5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethylpentanoate (CID 79991353) is ethyl 5-amino-5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethylpentanoate.
What is the SMILES notation for ethyl 5-amino-5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethylpentanoate?
The canonical SMILES for ethyl 5-amino-5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethylpentanoate is CCOC(=O)CC(C)(C)CC(N)c1cc(C)c(Br)s1.
What is the InChIKey of ethyl 5-amino-5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethylpentanoate?
The InChIKey is MZVRTTGFBSBNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2S/c1-5-18-12(17)8-14(3,4)7-10(16)11-6-9(2)13(15)19-11/h6,10H,5,7-8,16H2,1-4H3.
What are the key properties of ethyl 5-amino-5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethylpentanoate?
ethyl 5-amino-5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethylpentanoate has a molecular weight of 348.31 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethylpentanoate is sourced from PubChem (CID 79991353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).