[(2R)-4-acetamido-4-(5-bromothiophen-2-yl)-2-methylbutyl] acetate

C13H18BrNO3S — CID 69338013

IUPAC[(2R)-4-acetamido-4-(5-bromothiophen-2-yl)-2-methylbutyl] acetate
SMILESCC(=O)NC(C[C@@H](C)COC(C)=O)c1ccc(Br)s1
InChIInChI=1S/C13H18BrNO3S/c1-8(7-18-10(3)17)6-11(15-9(2)16)12-4-5-13(14)19-12/h4-5,8,11H,6-7H2,1-3H3,(H,15,16)/t8-,11?/m1/s1
InChIKeyCQNSZMVXZWMJLM-RZZZFEHKSA-N
MW348.26 g/mol
LogP3.28
Rot. Bonds6

About [(2R)-4-acetamido-4-(5-bromothiophen-2-yl)-2-methylbutyl] acetate

[(2R)-4-acetamido-4-(5-bromothiophen-2-yl)-2-methylbutyl] acetate (PubChem CID 69338013) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is [(2R)-4-acetamido-4-(5-bromothiophen-2-yl)-2-methylbutyl] acetate.

Molecular Properties

Compound Name[(2R)-4-acetamido-4-(5-bromothiophen-2-yl)-2-methylbutyl] acetate
PubChem CID69338013
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name[(2R)-4-acetamido-4-(5-bromothiophen-2-yl)-2-methylbutyl] acetate
SMILESCC(=O)NC(C[C@@H](C)COC(C)=O)c1ccc(Br)s1
InChIInChI=1S/C13H18BrNO3S/c1-8(7-18-10(3)17)6-11(15-9(2)16)12-4-5-13(14)19-12/h4-5,8,11H,6-7H2,1-3H3,(H,15,16)/t8-,11?/m1/s1
InChIKeyCQNSZMVXZWMJLM-RZZZFEHKSA-N
XLogP3.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-acetyloxy-2,4-dimethylpentyl) acetate
CID 22951898
[(2R,4R)-5-acetyloxy-2,4-dimethylpentyl] acetate
CID 10680239
N-[(1R)-1-(5-bromothiophen-2-yl)propyl]hydroxylamine
CID 130715091
methyl 5-amino-5-(5-bromothiophen-2-yl)-3-methylpentanoate
CID 62942196
methyl (2R)-2-amino-2-(5-bromothiophen-2-yl)acetate
CID 130055189
2-(5-bromothiophen-2-yl)propanehydrazide
CID 116843844
methyl (3S)-3-amino-3-(5-bromothiophen-2-yl)propanoate
CID 29059589
1-(5-bromothiophen-2-yl)-2-methylbutan-1-ol
CID 61081527
1-(5-bromothiophen-2-yl)propylhydrazine
CID 105222163
5-amino-5-(5-bromothiophen-2-yl)pentan-2-one
CID 116940683
1-(5-bromothiophen-2-yl)-1-N-methylpentane-1,4-diamine
CID 116949847
5-bromo-N-(2-methylpropoxy)thiophene-2-carboxamide
CID 115409767

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-acetamido-4-(5-bromothiophen-2-yl)-2-methylbutyl] acetate?
The IUPAC name of [(2R)-4-acetamido-4-(5-bromothiophen-2-yl)-2-methylbutyl] acetate (CID 69338013) is [(2R)-4-acetamido-4-(5-bromothiophen-2-yl)-2-methylbutyl] acetate.
What is the SMILES notation for [(2R)-4-acetamido-4-(5-bromothiophen-2-yl)-2-methylbutyl] acetate?
The canonical SMILES for [(2R)-4-acetamido-4-(5-bromothiophen-2-yl)-2-methylbutyl] acetate is CC(=O)NC(C[C@@H](C)COC(C)=O)c1ccc(Br)s1.
What is the InChIKey of [(2R)-4-acetamido-4-(5-bromothiophen-2-yl)-2-methylbutyl] acetate?
The InChIKey is CQNSZMVXZWMJLM-RZZZFEHKSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-8(7-18-10(3)17)6-11(15-9(2)16)12-4-5-13(14)19-12/h4-5,8,11H,6-7H2,1-3H3,(H,15,16)/t8-,11?/m1/s1.
What are the key properties of [(2R)-4-acetamido-4-(5-bromothiophen-2-yl)-2-methylbutyl] acetate?
[(2R)-4-acetamido-4-(5-bromothiophen-2-yl)-2-methylbutyl] acetate has a molecular weight of 348.26 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-acetamido-4-(5-bromothiophen-2-yl)-2-methylbutyl] acetate is sourced from PubChem (CID 69338013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).