tert-butyl N-[5-(4-bromophenyl)-2-methyl-3-oxo-1-phenylpentyl]carbamate

C23H28BrNO3 — CID 10310434

IUPACtert-butyl N-[5-(4-bromophenyl)-2-methyl-3-oxo-1-phenylpentyl]carbamate
SMILESCC(C(=O)CCc1ccc(Br)cc1)C(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C23H28BrNO3/c1-16(20(26)15-12-17-10-13-19(24)14-11-17)21(18-8-6-5-7-9-18)25-22(27)28-23(2,3)4/h5-11,13-14,16,21H,12,15H2,1-4H3,(H,25,27)
InChIKeyJLRWVQAKKWULJZ-UHFFFAOYSA-N
MW446.39 g/mol
LogP5.85
Rot. Bonds7

About tert-butyl N-[5-(4-bromophenyl)-2-methyl-3-oxo-1-phenylpentyl]carbamate

tert-butyl N-[5-(4-bromophenyl)-2-methyl-3-oxo-1-phenylpentyl]carbamate (PubChem CID 10310434) has the molecular formula C23H28BrNO3 and a molecular weight of 446.39 g/mol. Its IUPAC name is tert-butyl N-[5-(4-bromophenyl)-2-methyl-3-oxo-1-phenylpentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(4-bromophenyl)-2-methyl-3-oxo-1-phenylpentyl]carbamate
PubChem CID10310434
Molecular FormulaC23H28BrNO3
Molecular Weight446.39 g/mol
Exact Mass445.13
IUPAC Nametert-butyl N-[5-(4-bromophenyl)-2-methyl-3-oxo-1-phenylpentyl]carbamate
SMILESCC(C(=O)CCc1ccc(Br)cc1)C(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C23H28BrNO3/c1-16(20(26)15-12-17-10-13-19(24)14-11-17)21(18-8-6-5-7-9-18)25-22(27)28-23(2,3)4/h5-11,13-14,16,21H,12,15H2,1-4H3,(H,25,27)
InChIKeyJLRWVQAKKWULJZ-UHFFFAOYSA-N
XLogP5.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.39
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(2-methyl-3-oxo-1-phenylheptyl)carbamate
CID 10286488
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
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tert-butyl N-[5-(4-tert-butylphenyl)-1-(furan-2-yl)-2-methyl-3-oxopentyl]carbamate
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tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
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CID 15294700
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718
tert-butyl N-(2-ethyl-1-phenylbutyl)carbamate
CID 18378512
tert-butyl N-(2-methyl-3-oxo-1-phenylpropyl)carbamate
CID 24788666
tert-butyl N-[(1R)-3-(4-bromoanilino)-3-oxo-1-phenylpropyl]carbamate
CID 140535621
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
tert-butyl N-(4,4-dicyano-2-methyl-1,3-diphenylbut-3-enyl)carbamate
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tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(4-bromophenyl)-2-methyl-3-oxo-1-phenylpentyl]carbamate?
The IUPAC name of tert-butyl N-[5-(4-bromophenyl)-2-methyl-3-oxo-1-phenylpentyl]carbamate (CID 10310434) is tert-butyl N-[5-(4-bromophenyl)-2-methyl-3-oxo-1-phenylpentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(4-bromophenyl)-2-methyl-3-oxo-1-phenylpentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(4-bromophenyl)-2-methyl-3-oxo-1-phenylpentyl]carbamate is CC(C(=O)CCc1ccc(Br)cc1)C(NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[5-(4-bromophenyl)-2-methyl-3-oxo-1-phenylpentyl]carbamate?
The InChIKey is JLRWVQAKKWULJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrNO3/c1-16(20(26)15-12-17-10-13-19(24)14-11-17)21(18-8-6-5-7-9-18)25-22(27)28-23(2,3)4/h5-11,13-14,16,21H,12,15H2,1-4H3,(H,25,27).
What are the key properties of tert-butyl N-[5-(4-bromophenyl)-2-methyl-3-oxo-1-phenylpentyl]carbamate?
tert-butyl N-[5-(4-bromophenyl)-2-methyl-3-oxo-1-phenylpentyl]carbamate has a molecular weight of 446.39 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(4-bromophenyl)-2-methyl-3-oxo-1-phenylpentyl]carbamate is sourced from PubChem (CID 10310434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).