tert-butyl N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]carbamate

C12H16BrNO3S — CID 168951135

IUPACtert-butyl N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)CBr)s1
InChIInChI=1S/C12H16BrNO3S/c1-12(2,3)17-11(16)14-7-8-4-5-10(18-8)9(15)6-13/h4-5H,6-7H2,1-3H3,(H,14,16)
InChIKeyKWJGBTDBMUYDNX-UHFFFAOYSA-N
MW334.24 g/mol
LogP3.35
Rot. Bonds4

About tert-butyl N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]carbamate

tert-butyl N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]carbamate (PubChem CID 168951135) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is tert-butyl N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]carbamate
PubChem CID168951135
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Nametert-butyl N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)CBr)s1
InChIInChI=1S/C12H16BrNO3S/c1-12(2,3)17-11(16)14-7-8-4-5-10(18-8)9(15)6-13/h4-5H,6-7H2,1-3H3,(H,14,16)
InChIKeyKWJGBTDBMUYDNX-UHFFFAOYSA-N
XLogP3.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]-2,2-dimethylpropanamide
CID 168950979
tert-butyl N-[[5-(aminomethyl)thiophen-2-yl]methyl]carbamate
CID 59708483
tert-butyl N-[(5-thiophen-2-ylsulfanylthiophen-2-yl)methyl]carbamate;ethane
CID 145352712
tert-butyl N-[2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883485
methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]thiophene-2-carboxylate
CID 158312026
tert-butyl N-[4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutyl]carbamate
CID 55590483
tert-butyl N-[[5-(3-bromo-5-methylphenyl)sulfanylthiophen-2-yl]methyl]carbamate;ethane
CID 145352714
tert-butyl N-[(5-thiophen-2-ylsulfanylthiophen-2-yl)methyl]carbamate
CID 130358403
tert-butyl N-[[4-[5-(3,3-dimethylbutanoyl)thiophen-2-yl]phenyl]methyl]carbamate
CID 58495669
tert-butyl N-[5-(2-bromoacetyl)-1,3-thiazol-2-yl]carbamate
CID 118106608
2-hydroxy-2-[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]phenyl]-2-phenylacetic acid
CID 134180604
tert-butyl N-[[5-(3-bromo-5-methylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]carbamate
CID 130358419

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]carbamate (CID 168951135) is tert-butyl N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C(=O)CBr)s1.
What is the InChIKey of tert-butyl N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]carbamate?
The InChIKey is KWJGBTDBMUYDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-12(2,3)17-11(16)14-7-8-4-5-10(18-8)9(15)6-13/h4-5H,6-7H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]carbamate?
tert-butyl N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]carbamate has a molecular weight of 334.24 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]carbamate is sourced from PubChem (CID 168951135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).