tert-butyl N-[2-(4-bromothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C16H24BrNO4S — CID 163226567

IUPACtert-butyl N-[2-(4-bromothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1cc(Br)cs1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H24BrNO4S/c1-15(2,3)21-13(19)18(14(20)22-16(4,5)6)8-7-12-9-11(17)10-23-12/h9-10H,7-8H2,1-6H3
InChIKeyINSRAOPGSOCMNI-UHFFFAOYSA-N
MW406.34 g/mol
LogP5.23
Rot. Bonds3

About tert-butyl N-[2-(4-bromothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[2-(4-bromothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 163226567) has the molecular formula C16H24BrNO4S and a molecular weight of 406.34 g/mol. Its IUPAC name is tert-butyl N-[2-(4-bromothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-bromothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID163226567
Molecular FormulaC16H24BrNO4S
Molecular Weight406.34 g/mol
Exact Mass405.06
IUPAC Nametert-butyl N-[2-(4-bromothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1cc(Br)cs1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H24BrNO4S/c1-15(2,3)21-13(19)18(14(20)22-16(4,5)6)8-7-12-9-11(17)10-23-12/h9-10H,7-8H2,1-6H3
InChIKeyINSRAOPGSOCMNI-UHFFFAOYSA-N
XLogP5.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.34
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-bromothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-bromothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 163226567) is tert-butyl N-[2-(4-bromothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-bromothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-bromothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(CCc1cc(Br)cs1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(4-bromothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is INSRAOPGSOCMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO4S/c1-15(2,3)21-13(19)18(14(20)22-16(4,5)6)8-7-12-9-11(17)10-23-12/h9-10H,7-8H2,1-6H3.
What are the key properties of tert-butyl N-[2-(4-bromothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[2-(4-bromothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 406.34 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-bromothiophen-2-yl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 163226567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).