tert-butyl N-[(2S)-1-(3-bromo-2-methylphenyl)-1-oxopropan-2-yl]carbamate

C15H20BrNO3 — CID 139886108

IUPACtert-butyl N-[(2S)-1-(3-bromo-2-methylphenyl)-1-oxopropan-2-yl]carbamate
SMILESCc1c(Br)cccc1C(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20BrNO3/c1-9-11(7-6-8-12(9)16)13(18)10(2)17-14(19)20-15(3,4)5/h6-8,10H,1-5H3,(H,17,19)/t10-/m0/s1
InChIKeyUSBFQCYTRSMTQA-JTQLQIEISA-N
MW342.23 g/mol
LogP3.85
Rot. Bonds3

About tert-butyl N-[(2S)-1-(3-bromo-2-methylphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(3-bromo-2-methylphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 139886108) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(3-bromo-2-methylphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(3-bromo-2-methylphenyl)-1-oxopropan-2-yl]carbamate
PubChem CID139886108
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Nametert-butyl N-[(2S)-1-(3-bromo-2-methylphenyl)-1-oxopropan-2-yl]carbamate
SMILESCc1c(Br)cccc1C(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20BrNO3/c1-9-11(7-6-8-12(9)16)13(18)10(2)17-14(19)20-15(3,4)5/h6-8,10H,1-5H3,(H,17,19)/t10-/m0/s1
InChIKeyUSBFQCYTRSMTQA-JTQLQIEISA-N
XLogP3.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-(2-aminophenyl)-1-oxopropan-2-yl]carbamate
CID 73172540
tert-butyl N-[(2R)-1-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091076
tert-butyl N-[1-(2-bromo-6-chlorophenyl)ethyl]carbamate
CID 155887557
tert-butyl N-[1-(2-bromo-6-fluorophenyl)ethyl]carbamate
CID 155887563
tert-butyl N-[(1S)-1-(2-bromo-6-fluorophenyl)ethyl]carbamate
CID 162342858
tert-butyl N-[(1S)-1-(2-bromo-6-chlorophenyl)ethyl]carbamate
CID 162342857
tert-butyl N-[1-(2-anilino-3-bromoanilino)-1-oxopropan-2-yl]carbamate
CID 77456294
[2,6-di(propan-2-yl)phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 130300874
tert-butyl N-[(2R)-1-(3-fluoro-2-methylphenyl)-1-oxopentan-2-yl]carbamate
CID 156785102
tert-butyl N-[(2S)-1-(5-methylthiophen-2-yl)-1-oxopropan-2-yl]carbamate
CID 165468160
tert-butyl N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091062
tert-butyl N-[3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833188

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(3-bromo-2-methylphenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(3-bromo-2-methylphenyl)-1-oxopropan-2-yl]carbamate (CID 139886108) is tert-butyl N-[(2S)-1-(3-bromo-2-methylphenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(3-bromo-2-methylphenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(3-bromo-2-methylphenyl)-1-oxopropan-2-yl]carbamate is Cc1c(Br)cccc1C(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(3-bromo-2-methylphenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is USBFQCYTRSMTQA-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-9-11(7-6-8-12(9)16)13(18)10(2)17-14(19)20-15(3,4)5/h6-8,10H,1-5H3,(H,17,19)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(3-bromo-2-methylphenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(3-bromo-2-methylphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 342.23 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(3-bromo-2-methylphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 139886108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).