tert-butyl 2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoate

C12H16ClNO3S — CID 83226237

IUPACtert-butyl 2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C(N)CC(=O)c1ccc(Cl)s1
InChIInChI=1S/C12H16ClNO3S/c1-12(2,3)17-11(16)7(14)6-8(15)9-4-5-10(13)18-9/h4-5,7H,6,14H2,1-3H3
InChIKeyFTKQNQAUKOBMSY-UHFFFAOYSA-N
MW289.78 g/mol
LogP2.64
Rot. Bonds4

About tert-butyl 2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoate

tert-butyl 2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoate (PubChem CID 83226237) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is tert-butyl 2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoate
PubChem CID83226237
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Nametert-butyl 2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C(N)CC(=O)c1ccc(Cl)s1
InChIInChI=1S/C12H16ClNO3S/c1-12(2,3)17-11(16)7(14)6-8(15)9-4-5-10(13)18-9/h4-5,7H,6,14H2,1-3H3
InChIKeyFTKQNQAUKOBMSY-UHFFFAOYSA-N
XLogP2.64
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-(5-chlorothiophen-2-yl)-4,4-dimethylpentan-1-one
CID 116608376
tert-butyl 2-amino-4-(2,5-dichlorophenyl)-4-oxobutanoate
CID 83226474
4-amino-1-(5-chlorothiophen-2-yl)-4-methylpentan-1-one
CID 116571258
4-amino-1-(5-chlorothiophen-2-yl)pentan-1-one
CID 116571571
1-(5-chlorothiophen-2-yl)-4-methoxy-4-methylpentan-1-one
CID 103024754
tert-butyl 2-amino-4-oxo-4-(2,4,6-trimethylphenyl)butanoate
CID 83224637
tert-butyl 2-amino-4-(2-methoxy-4-methylphenyl)-4-oxobutanoate
CID 83224632
tert-butyl 2-amino-4-(4-ethoxyphenyl)-4-oxobutanoate
CID 83224734
tert-butyl N-[(2S)-1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]carbamate
CID 165468162
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
tert-butyl (5-chlorothiophen-2-yl)methyl carbonate
CID 175192164
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The IUPAC name of tert-butyl 2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoate (CID 83226237) is tert-butyl 2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for tert-butyl 2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for tert-butyl 2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoate is CC(C)(C)OC(=O)C(N)CC(=O)c1ccc(Cl)s1.
What is the InChIKey of tert-butyl 2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The InChIKey is FTKQNQAUKOBMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-12(2,3)17-11(16)7(14)6-8(15)9-4-5-10(13)18-9/h4-5,7H,6,14H2,1-3H3.
What are the key properties of tert-butyl 2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
tert-butyl 2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoate has a molecular weight of 289.78 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 83226237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).