tert-butyl N-[(2S)-1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]carbamate

C12H16ClNO3S — CID 165468162

IUPACtert-butyl N-[(2S)-1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C12H16ClNO3S/c1-7(14-11(16)17-12(2,3)4)10(15)8-5-6-9(13)18-8/h5-7H,1-4H3,(H,14,16)/t7-/m0/s1
InChIKeyUUUBIQPSRUYMGL-ZETCQYMHSA-N
MW289.78 g/mol
LogP3.50
Rot. Bonds3

About tert-butyl N-[(2S)-1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 165468162) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]carbamate
PubChem CID165468162
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Nametert-butyl N-[(2S)-1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C12H16ClNO3S/c1-7(14-11(16)17-12(2,3)4)10(15)8-5-6-9(13)18-8/h5-7H,1-4H3,(H,14,16)/t7-/m0/s1
InChIKeyUUUBIQPSRUYMGL-ZETCQYMHSA-N
XLogP3.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-1-(5-methylthiophen-2-yl)-1-oxopropan-2-yl]carbamate
CID 165468160
tert-butyl N-[1-(3-methyl-1,2-thiazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 165464711
tert-butyl N-(5-chlorothiophen-2-yl)carbamate
CID 11601095
tert-butyl N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091062
1-(5-chlorothiophen-2-yl)-2-propan-2-ylsulfanylpropan-1-one
CID 60884100
tert-butyl N-[(2S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-oxopropan-2-yl]carbamate
CID 101469112
tert-butyl N-[1-(azepan-1-yl)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxopropan-2-yl]carbamate
CID 77233525
tert-butyl N-[(2R)-1-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091076
tert-butyl N-[1-(2-aminophenyl)-1-oxopropan-2-yl]carbamate
CID 73172540
tert-butyl N-[2-[1-(5-chlorothiophen-2-yl)ethylamino]ethyl]carbamate
CID 115607022
tert-butyl N-[1-(1-methyl-1,2,4-triazol-3-yl)-1-oxopropan-2-yl]carbamate
CID 165463980
tert-butyl 2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 83226237

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]carbamate (CID 165468162) is tert-butyl N-[(2S)-1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)c1ccc(Cl)s1.
What is the InChIKey of tert-butyl N-[(2S)-1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is UUUBIQPSRUYMGL-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-7(14-11(16)17-12(2,3)4)10(15)8-5-6-9(13)18-8/h5-7H,1-4H3,(H,14,16)/t7-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 289.78 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 165468162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).