tert-butyl 4-amino-3-(5-bromothiophen-2-yl)butanoate

C12H18BrNO2S — CID 165488630

IUPACtert-butyl 4-amino-3-(5-bromothiophen-2-yl)butanoate
SMILESCC(C)(C)OC(=O)CC(CN)c1ccc(Br)s1
InChIInChI=1S/C12H18BrNO2S/c1-12(2,3)16-11(15)6-8(7-14)9-4-5-10(13)17-9/h4-5,8H,6-7,14H2,1-3H3
InChIKeyJWYMBLOYXAVYKG-UHFFFAOYSA-N
MW320.25 g/mol
LogP3.28
Rot. Bonds4

About tert-butyl 4-amino-3-(5-bromothiophen-2-yl)butanoate

tert-butyl 4-amino-3-(5-bromothiophen-2-yl)butanoate (PubChem CID 165488630) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is tert-butyl 4-amino-3-(5-bromothiophen-2-yl)butanoate.

Molecular Properties

Compound Nametert-butyl 4-amino-3-(5-bromothiophen-2-yl)butanoate
PubChem CID165488630
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Nametert-butyl 4-amino-3-(5-bromothiophen-2-yl)butanoate
SMILESCC(C)(C)OC(=O)CC(CN)c1ccc(Br)s1
InChIInChI=1S/C12H18BrNO2S/c1-12(2,3)16-11(15)6-8(7-14)9-4-5-10(13)17-9/h4-5,8H,6-7,14H2,1-3H3
InChIKeyJWYMBLOYXAVYKG-UHFFFAOYSA-N
XLogP3.28
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-bromothiophen-2-yl)-3-fluoropropan-1-amine
CID 83824574
tert-butyl 4-amino-3-(2-methoxyphenyl)butanoate
CID 142451328
methyl (3S)-3-amino-3-(5-bromothiophen-2-yl)propanoate
CID 29059589
methyl 5-amino-5-(5-bromothiophen-2-yl)-3-methylpentanoate
CID 62942196
1-(5-bromothiophen-2-yl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
CID 82719779
tert-butyl 4-(5-bromothiophen-2-yl)butanoate
CID 79494944
4-amino-3-(5-bromothiophen-2-yl)-N-(4-pyridin-4-yloxyphenyl)butanamide
CID 166365290
tert-butyl 4-amino-3-(3-methoxy-2-pyridinyl)butanoate
CID 142451308
tert-butyl 6-amino-3,5-dihydroxyhexanoate
CID 87112903
ethyl 3-(5-bromothiophen-2-yl)-3-(diethylamino)propanoate
CID 64540954
tert-butyl 4-amino-3-(4-pyridin-2-ylphenyl)butanoate
CID 57256728
tert-butyl 4-amino-3-methoxybutanoate
CID 102921115

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-3-(5-bromothiophen-2-yl)butanoate?
The IUPAC name of tert-butyl 4-amino-3-(5-bromothiophen-2-yl)butanoate (CID 165488630) is tert-butyl 4-amino-3-(5-bromothiophen-2-yl)butanoate.
What is the SMILES notation for tert-butyl 4-amino-3-(5-bromothiophen-2-yl)butanoate?
The canonical SMILES for tert-butyl 4-amino-3-(5-bromothiophen-2-yl)butanoate is CC(C)(C)OC(=O)CC(CN)c1ccc(Br)s1.
What is the InChIKey of tert-butyl 4-amino-3-(5-bromothiophen-2-yl)butanoate?
The InChIKey is JWYMBLOYXAVYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-12(2,3)16-11(15)6-8(7-14)9-4-5-10(13)17-9/h4-5,8H,6-7,14H2,1-3H3.
What are the key properties of tert-butyl 4-amino-3-(5-bromothiophen-2-yl)butanoate?
tert-butyl 4-amino-3-(5-bromothiophen-2-yl)butanoate has a molecular weight of 320.25 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-3-(5-bromothiophen-2-yl)butanoate is sourced from PubChem (CID 165488630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).