tert-butyl N-(1-bromo-3-methyl-1-oxopentan-2-yl)carbamate

C11H20BrNO3 — CID 175054407

IUPACtert-butyl N-(1-bromo-3-methyl-1-oxopentan-2-yl)carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)Br
InChIInChI=1S/C11H20BrNO3/c1-6-7(2)8(9(12)14)13-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,13,15)
InChIKeyKFMSTSATHKOJGU-UHFFFAOYSA-N
MW294.19 g/mol
LogP2.85
Rot. Bonds4

About tert-butyl N-(1-bromo-3-methyl-1-oxopentan-2-yl)carbamate

tert-butyl N-(1-bromo-3-methyl-1-oxopentan-2-yl)carbamate (PubChem CID 175054407) has the molecular formula C11H20BrNO3 and a molecular weight of 294.19 g/mol. Its IUPAC name is tert-butyl N-(1-bromo-3-methyl-1-oxopentan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-bromo-3-methyl-1-oxopentan-2-yl)carbamate
PubChem CID175054407
Molecular FormulaC11H20BrNO3
Molecular Weight294.19 g/mol
Exact Mass293.06
IUPAC Nametert-butyl N-(1-bromo-3-methyl-1-oxopentan-2-yl)carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)Br
InChIInChI=1S/C11H20BrNO3/c1-6-7(2)8(9(12)14)13-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,13,15)
InChIKeyKFMSTSATHKOJGU-UHFFFAOYSA-N
XLogP2.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
tert-butyl N-(1-hydrazinyl-3-methyl-1-oxopentan-2-yl)carbamate
CID 50945788
iodomethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23387582
3-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446127
tert-butyl N-[1-(butylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 89203370
tert-butyl N-[(3S,4S)-3-methyl-5-oxooct-7-en-4-yl]carbamate
CID 11807256
tert-butyl N-[(3S)-1,1-dibromo-4-methylhex-1-en-3-yl]carbamate
CID 15839261
tert-butyl N-[(3S)-1-[dimethyl(oxo)-λ6-sulfanylidene]-4-methyl-2-oxohexan-3-yl]carbamate
CID 163716842
tert-butyl N-[(3S,4R)-1-diazo-4-methyl-2-oxohexan-3-yl]carbamate
CID 135511827
tert-butyl N-(1-amino-1-imino-3-methylpentan-2-yl)carbamate;hydrochloride
CID 137320121
methyl (2S)-3-methyl-2-[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate
CID 95560766
(E,3S,4R)-2-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ene-1-diazonium
CID 10467548

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-bromo-3-methyl-1-oxopentan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-bromo-3-methyl-1-oxopentan-2-yl)carbamate (CID 175054407) is tert-butyl N-(1-bromo-3-methyl-1-oxopentan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-bromo-3-methyl-1-oxopentan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-bromo-3-methyl-1-oxopentan-2-yl)carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)Br.
What is the InChIKey of tert-butyl N-(1-bromo-3-methyl-1-oxopentan-2-yl)carbamate?
The InChIKey is KFMSTSATHKOJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO3/c1-6-7(2)8(9(12)14)13-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,13,15).
What are the key properties of tert-butyl N-(1-bromo-3-methyl-1-oxopentan-2-yl)carbamate?
tert-butyl N-(1-bromo-3-methyl-1-oxopentan-2-yl)carbamate has a molecular weight of 294.19 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-bromo-3-methyl-1-oxopentan-2-yl)carbamate is sourced from PubChem (CID 175054407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).