tert-butyl N-[1-(5-bromothiophen-2-yl)-5-methoxy-1-oxopentan-3-yl]carbamate

C15H22BrNO4S — CID 104856528

IUPACtert-butyl N-[1-(5-bromothiophen-2-yl)-5-methoxy-1-oxopentan-3-yl]carbamate
SMILESCOCCC(CC(=O)c1ccc(Br)s1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H22BrNO4S/c1-15(2,3)21-14(19)17-10(7-8-20-4)9-11(18)12-5-6-13(16)22-12/h5-6,10H,7-9H2,1-4H3,(H,17,19)
InChIKeyQQIUEIOHBHYPJS-UHFFFAOYSA-N
MW392.32 g/mol
LogP4.01
Rot. Bonds7

About tert-butyl N-[1-(5-bromothiophen-2-yl)-5-methoxy-1-oxopentan-3-yl]carbamate

tert-butyl N-[1-(5-bromothiophen-2-yl)-5-methoxy-1-oxopentan-3-yl]carbamate (PubChem CID 104856528) has the molecular formula C15H22BrNO4S and a molecular weight of 392.32 g/mol. Its IUPAC name is tert-butyl N-[1-(5-bromothiophen-2-yl)-5-methoxy-1-oxopentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-bromothiophen-2-yl)-5-methoxy-1-oxopentan-3-yl]carbamate
PubChem CID104856528
Molecular FormulaC15H22BrNO4S
Molecular Weight392.32 g/mol
Exact Mass391.05
IUPAC Nametert-butyl N-[1-(5-bromothiophen-2-yl)-5-methoxy-1-oxopentan-3-yl]carbamate
SMILESCOCCC(CC(=O)c1ccc(Br)s1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H22BrNO4S/c1-15(2,3)21-14(19)17-10(7-8-20-4)9-11(18)12-5-6-13(16)22-12/h5-6,10H,7-9H2,1-4H3,(H,17,19)
InChIKeyQQIUEIOHBHYPJS-UHFFFAOYSA-N
XLogP4.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(5-bromofuran-2-yl)-5-methoxy-1-oxopentan-3-yl]carbamate
CID 104856607
tert-butyl N-(5-methoxy-1-oxo-1-pyridin-4-ylpentan-3-yl)carbamate
CID 104856519
tert-butyl N-[1-(5-fluoro-2-pyridinyl)-5-methoxy-1-oxopentan-3-yl]carbamate
CID 104855208
tert-butyl N-[1-(3-fluorophenyl)-5-methoxy-1-oxopentan-3-yl]carbamate
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tert-butyl 4-(5-bromothiophen-2-yl)-2,4-dioxobutanoate
CID 116836433
tert-butyl N-[4-(2-bromophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate
CID 104855081
2-[(5-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid
CID 62478929
tert-butyl N-[(2R)-1-hydroxy-4-oxo-4-thiophen-2-ylbutan-2-yl]carbamate
CID 71508403
tert-butyl N-[1-(5-bromothiophene-2-carbonyl)piperidin-4-yl]carbamate
CID 55972015
tert-butyl N-[4-(4-cyanophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate
CID 104855131
tert-butyl N-[1-amino-3-(5-bromothiophen-2-yl)-1-oxopropan-2-yl]carbamate
CID 123182448
tert-butyl N-[2-(5-bromothiophen-2-yl)-1-cyanoethyl]carbamate
CID 175406192

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-bromothiophen-2-yl)-5-methoxy-1-oxopentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(5-bromothiophen-2-yl)-5-methoxy-1-oxopentan-3-yl]carbamate (CID 104856528) is tert-butyl N-[1-(5-bromothiophen-2-yl)-5-methoxy-1-oxopentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-bromothiophen-2-yl)-5-methoxy-1-oxopentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-bromothiophen-2-yl)-5-methoxy-1-oxopentan-3-yl]carbamate is COCCC(CC(=O)c1ccc(Br)s1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(5-bromothiophen-2-yl)-5-methoxy-1-oxopentan-3-yl]carbamate?
The InChIKey is QQIUEIOHBHYPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO4S/c1-15(2,3)21-14(19)17-10(7-8-20-4)9-11(18)12-5-6-13(16)22-12/h5-6,10H,7-9H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[1-(5-bromothiophen-2-yl)-5-methoxy-1-oxopentan-3-yl]carbamate?
tert-butyl N-[1-(5-bromothiophen-2-yl)-5-methoxy-1-oxopentan-3-yl]carbamate has a molecular weight of 392.32 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-bromothiophen-2-yl)-5-methoxy-1-oxopentan-3-yl]carbamate is sourced from PubChem (CID 104856528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).