[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] thiophene-2-carboxylate

C15H23NO3S — CID 3220275

IUPAC[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] thiophene-2-carboxylate
SMILESCC(C)CC(OC(=O)c1cccs1)C(=O)NC(C)(C)C
InChIInChI=1S/C15H23NO3S/c1-10(2)9-11(13(17)16-15(3,4)5)19-14(18)12-7-6-8-20-12/h6-8,10-11H,9H2,1-5H3,(H,16,17)
InChIKeyYINROLSOZLNLPB-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.23
Rot. Bonds5

About [1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] thiophene-2-carboxylate

[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] thiophene-2-carboxylate (PubChem CID 3220275) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is [1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] thiophene-2-carboxylate
PubChem CID3220275
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] thiophene-2-carboxylate
SMILESCC(C)CC(OC(=O)c1cccs1)C(=O)NC(C)(C)C
InChIInChI=1S/C15H23NO3S/c1-10(2)9-11(13(17)16-15(3,4)5)19-14(18)12-7-6-8-20-12/h6-8,10-11H,9H2,1-5H3,(H,16,17)
InChIKeyYINROLSOZLNLPB-UHFFFAOYSA-N
XLogP3.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(cyclopentylamino)-4-methyl-1-oxopentan-2-yl] thiophene-2-carboxylate
CID 1470132
[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] furan-2-carboxylate
CID 3220214
[(2S)-4-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]pentan-2-yl] thiophene-2-carboxylate
CID 1470140
[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
CID 7409282
1-aminopropan-2-yl thiophene-2-carboxylate
CID 175287982
[1-(cyclopentylamino)-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 3863781
[(2S)-4-methylpentan-2-yl] (2R)-2-(thiophene-2-carbonylamino)propanoate
CID 95572910
[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] benzoate
CID 12794722
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 16524144
5-oxooctan-4-yl thiophene-2-carboxylate
CID 86024125
[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate
CID 7408897
[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl] thiophene-2-carboxylate
CID 3219064

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] thiophene-2-carboxylate?
The IUPAC name of [1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] thiophene-2-carboxylate (CID 3220275) is [1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] thiophene-2-carboxylate.
What is the SMILES notation for [1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] thiophene-2-carboxylate?
The canonical SMILES for [1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] thiophene-2-carboxylate is CC(C)CC(OC(=O)c1cccs1)C(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] thiophene-2-carboxylate?
The InChIKey is YINROLSOZLNLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-10(2)9-11(13(17)16-15(3,4)5)19-14(18)12-7-6-8-20-12/h6-8,10-11H,9H2,1-5H3,(H,16,17).
What are the key properties of [1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] thiophene-2-carboxylate?
[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] thiophene-2-carboxylate has a molecular weight of 297.42 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] thiophene-2-carboxylate is sourced from PubChem (CID 3220275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).