tert-butyl 4-oxo-4-(1-thiophen-2-ylethylamino)butanoate

C14H21NO3S — CID 106707023

IUPACtert-butyl 4-oxo-4-(1-thiophen-2-ylethylamino)butanoate
SMILESCC(NC(=O)CCC(=O)OC(C)(C)C)c1cccs1
InChIInChI=1S/C14H21NO3S/c1-10(11-6-5-9-19-11)15-12(16)7-8-13(17)18-14(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H,15,16)
InChIKeyKOSMAHMKAXHRGG-UHFFFAOYSA-N
MW283.39 g/mol
LogP3.05
Rot. Bonds5

About tert-butyl 4-oxo-4-(1-thiophen-2-ylethylamino)butanoate

tert-butyl 4-oxo-4-(1-thiophen-2-ylethylamino)butanoate (PubChem CID 106707023) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is tert-butyl 4-oxo-4-(1-thiophen-2-ylethylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 4-oxo-4-(1-thiophen-2-ylethylamino)butanoate
PubChem CID106707023
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Nametert-butyl 4-oxo-4-(1-thiophen-2-ylethylamino)butanoate
SMILESCC(NC(=O)CCC(=O)OC(C)(C)C)c1cccs1
InChIInChI=1S/C14H21NO3S/c1-10(11-6-5-9-19-11)15-12(16)7-8-13(17)18-14(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H,15,16)
InChIKeyKOSMAHMKAXHRGG-UHFFFAOYSA-N
XLogP3.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(1-thiophen-2-ylethyl)carbamate
CID 63788673
4-oxo-4-(1-thiophen-2-ylethylamino)butanoic acid
CID 43399724
2-[(2-methylpropan-2-yl)oxy]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 103940581
4-amino-4-methyl-N-[(1S)-1-thiophen-2-ylethyl]pentanamide
CID 81409083
2-(tert-butylamino)-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 81408985
3-(methylamino)-N-[(1S)-1-thiophen-2-ylethyl]propanamide
CID 81408507
tert-butyl 4-[1-(4-bromophenyl)ethylamino]-4-oxobutanoate
CID 106707193
5-chloro-N-(1-thiophen-2-ylethyl)pentanamide
CID 43347040
4-(methylamino)-N-(1-thiophen-2-ylethyl)butanamide
CID 60842051
5-chloro-N-[(1R)-1-thiophen-2-ylethyl]pentanamide
CID 81408351
2-(prop-2-ynylamino)-N-(1-thiophen-2-ylethyl)acetamide
CID 78912864
3-phenoxy-N-(1-thiophen-2-ylethyl)propanamide
CID 110733991

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-4-(1-thiophen-2-ylethylamino)butanoate?
The IUPAC name of tert-butyl 4-oxo-4-(1-thiophen-2-ylethylamino)butanoate (CID 106707023) is tert-butyl 4-oxo-4-(1-thiophen-2-ylethylamino)butanoate.
What is the SMILES notation for tert-butyl 4-oxo-4-(1-thiophen-2-ylethylamino)butanoate?
The canonical SMILES for tert-butyl 4-oxo-4-(1-thiophen-2-ylethylamino)butanoate is CC(NC(=O)CCC(=O)OC(C)(C)C)c1cccs1.
What is the InChIKey of tert-butyl 4-oxo-4-(1-thiophen-2-ylethylamino)butanoate?
The InChIKey is KOSMAHMKAXHRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-10(11-6-5-9-19-11)15-12(16)7-8-13(17)18-14(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H,15,16).
What are the key properties of tert-butyl 4-oxo-4-(1-thiophen-2-ylethylamino)butanoate?
tert-butyl 4-oxo-4-(1-thiophen-2-ylethylamino)butanoate has a molecular weight of 283.39 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-4-(1-thiophen-2-ylethylamino)butanoate is sourced from PubChem (CID 106707023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).