tert-butyl N-[1-(4-bromophenyl)-3-oxohexan-2-yl]carbamate

C17H24BrNO3 — CID 66863791

IUPACtert-butyl N-[1-(4-bromophenyl)-3-oxohexan-2-yl]carbamate
SMILESCCCC(=O)C(Cc1ccc(Br)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H24BrNO3/c1-5-6-15(20)14(19-16(21)22-17(2,3)4)11-12-7-9-13(18)10-8-12/h7-10,14H,5-6,11H2,1-4H3,(H,19,21)
InChIKeyJVCWPOKTFIKXDY-UHFFFAOYSA-N
MW370.29 g/mol
LogP4.25
Rot. Bonds6

About tert-butyl N-[1-(4-bromophenyl)-3-oxohexan-2-yl]carbamate

tert-butyl N-[1-(4-bromophenyl)-3-oxohexan-2-yl]carbamate (PubChem CID 66863791) has the molecular formula C17H24BrNO3 and a molecular weight of 370.29 g/mol. Its IUPAC name is tert-butyl N-[1-(4-bromophenyl)-3-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-bromophenyl)-3-oxohexan-2-yl]carbamate
PubChem CID66863791
Molecular FormulaC17H24BrNO3
Molecular Weight370.29 g/mol
Exact Mass369.09
IUPAC Nametert-butyl N-[1-(4-bromophenyl)-3-oxohexan-2-yl]carbamate
SMILESCCCC(=O)C(Cc1ccc(Br)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H24BrNO3/c1-5-6-15(20)14(19-16(21)22-17(2,3)4)11-12-7-9-13(18)10-8-12/h7-10,14H,5-6,11H2,1-4H3,(H,19,21)
InChIKeyJVCWPOKTFIKXDY-UHFFFAOYSA-N
XLogP4.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[1-(4-bromophenyl)-3-oxohexan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate
CID 15858562
tert-butyl N-[3-(4-bromophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
CID 72983624
tert-butyl (2S)-3-[4-[(4-bromophenyl)carbamoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056743
tert-butyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
CID 20726658
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69400252
2-[(Z)-[1-amino-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propylidene]amino]oxyacetic acid
CID 135239010
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
(3S)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7009880
[(3S)-1-(4-bromophenyl)-4-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl] formate
CID 173429430
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
CID 70105453
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-bromophenyl)-3-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-bromophenyl)-3-oxohexan-2-yl]carbamate (CID 66863791) is tert-butyl N-[1-(4-bromophenyl)-3-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-bromophenyl)-3-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-bromophenyl)-3-oxohexan-2-yl]carbamate is CCCC(=O)C(Cc1ccc(Br)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(4-bromophenyl)-3-oxohexan-2-yl]carbamate?
The InChIKey is JVCWPOKTFIKXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO3/c1-5-6-15(20)14(19-16(21)22-17(2,3)4)11-12-7-9-13(18)10-8-12/h7-10,14H,5-6,11H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[1-(4-bromophenyl)-3-oxohexan-2-yl]carbamate?
tert-butyl N-[1-(4-bromophenyl)-3-oxohexan-2-yl]carbamate has a molecular weight of 370.29 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-bromophenyl)-3-oxohexan-2-yl]carbamate is sourced from PubChem (CID 66863791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).