tert-butyl N-[4-(2-bromophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate

C16H22BrNO4 — CID 104855081

IUPACtert-butyl N-[4-(2-bromophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate
SMILESCOCC(CC(=O)c1ccccc1Br)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrNO4/c1-16(2,3)22-15(20)18-11(10-21-4)9-14(19)12-7-5-6-8-13(12)17/h5-8,11H,9-10H2,1-4H3,(H,18,20)
InChIKeyKQOABJNTXGEIAV-UHFFFAOYSA-N
MW372.26 g/mol
LogP3.56
Rot. Bonds6

About tert-butyl N-[4-(2-bromophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate

tert-butyl N-[4-(2-bromophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate (PubChem CID 104855081) has the molecular formula C16H22BrNO4 and a molecular weight of 372.26 g/mol. Its IUPAC name is tert-butyl N-[4-(2-bromophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-bromophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate
PubChem CID104855081
Molecular FormulaC16H22BrNO4
Molecular Weight372.26 g/mol
Exact Mass371.07
IUPAC Nametert-butyl N-[4-(2-bromophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate
SMILESCOCC(CC(=O)c1ccccc1Br)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22BrNO4/c1-16(2,3)22-15(20)18-11(10-21-4)9-14(19)12-7-5-6-8-13(12)17/h5-8,11H,9-10H2,1-4H3,(H,18,20)
InChIKeyKQOABJNTXGEIAV-UHFFFAOYSA-N
XLogP3.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
tert-butyl N-[4-(4-cyanophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate
CID 104855131
tert-butyl N-[4-(3-chloro-4-fluorophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate
CID 104855079
tert-butyl N-[2-[[2-(2-bromophenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 89494811
tert-butyl N-[(2S)-1-methoxybutan-2-yl]carbamate
CID 46941495
tert-butyl 4-(2-bromophenyl)-2,4-dioxobutanoate
CID 46190446
methyl (3S)-3-(2-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174934082
tert-butyl N-[1-(5-bromofuran-2-yl)-5-methoxy-1-oxopentan-3-yl]carbamate
CID 104856607
tert-butyl N-[1-(5-bromothiophen-2-yl)-5-methoxy-1-oxopentan-3-yl]carbamate
CID 104856528
tert-butyl N-[(2S)-4-hydroxy-1-methoxybutan-2-yl]carbamate
CID 53259998
tert-butyl N-[(1R)-1-(2-bromophenyl)-2-hydroxyethyl]carbamate
CID 151826390
tert-butyl N-(5-methoxy-1-oxo-1-pyridin-4-ylpentan-3-yl)carbamate
CID 104856519

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-bromophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-bromophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate (CID 104855081) is tert-butyl N-[4-(2-bromophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-bromophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-bromophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate is COCC(CC(=O)c1ccccc1Br)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(2-bromophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate?
The InChIKey is KQOABJNTXGEIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO4/c1-16(2,3)22-15(20)18-11(10-21-4)9-14(19)12-7-5-6-8-13(12)17/h5-8,11H,9-10H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[4-(2-bromophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate?
tert-butyl N-[4-(2-bromophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate has a molecular weight of 372.26 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-bromophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 104855081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).