tert-butyl N-(5-bromo-4-oxopentan-2-yl)carbamate

C10H18BrNO3 — CID 104700784

IUPACtert-butyl N-(5-bromo-4-oxopentan-2-yl)carbamate
SMILESCC(CC(=O)CBr)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H18BrNO3/c1-7(5-8(13)6-11)12-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,12,14)
InChIKeyIKDRGCZVWLDJGF-UHFFFAOYSA-N
MW280.16 g/mol
LogP2.25
Rot. Bonds4

About tert-butyl N-(5-bromo-4-oxopentan-2-yl)carbamate

tert-butyl N-(5-bromo-4-oxopentan-2-yl)carbamate (PubChem CID 104700784) has the molecular formula C10H18BrNO3 and a molecular weight of 280.16 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-4-oxopentan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-4-oxopentan-2-yl)carbamate
PubChem CID104700784
Molecular FormulaC10H18BrNO3
Molecular Weight280.16 g/mol
Exact Mass279.05
IUPAC Nametert-butyl N-(5-bromo-4-oxopentan-2-yl)carbamate
SMILESCC(CC(=O)CBr)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H18BrNO3/c1-7(5-8(13)6-11)12-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,12,14)
InChIKeyIKDRGCZVWLDJGF-UHFFFAOYSA-N
XLogP2.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl N-[(3S)-1-bromo-5-methyl-2-oxohexan-3-YL]carbamate
CID 11034179
tert-butyl N-[(2S)-4-bromo-3-oxobutan-2-yl]carbamate
CID 15284066
tert-butyl N-(4-oxopentan-2-yl)carbamate
CID 45091969
tert-butyl N-[(2S)-4-bromobutan-2-yl]carbamate
CID 59641998
tert-butyl N-((2R)-4-bromobutan-2-yl)carbamate
CID 60087922
tert-butyl N-(4-bromo-3-oxobutyl)carbamate
CID 72212580
tert-butyl N-((2R)-4-bromo-3-oxobutan-2-yl)carbamate
CID 146049642
tert-butyl N-((2S)-5-bromo-4-oxopentan-2-yl)carbamate
CID 165914534
tert-butyl N-[(3R)-1-bromo-5-methyl-2-oxohexan-3-yl]carbamate
CID 14542189
tert-butyl N-[(3S)-1-bromo-4-methyl-2-oxopentan-3-yl]carbamate
CID 15284065
tert-butyl N-[(3S)-1-bromo-4,4-dimethyl-2-oxopentan-3-yl]carbamate
CID 145915588
tert-butyl N-[(3R)-1-bromo-4,4-dimethyl-2-oxopentan-3-yl]carbamate
CID 154575287

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-4-oxopentan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(5-bromo-4-oxopentan-2-yl)carbamate (CID 104700784) is tert-butyl N-(5-bromo-4-oxopentan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-bromo-4-oxopentan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-bromo-4-oxopentan-2-yl)carbamate is CC(CC(=O)CBr)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(5-bromo-4-oxopentan-2-yl)carbamate?
The InChIKey is IKDRGCZVWLDJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO3/c1-7(5-8(13)6-11)12-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,12,14).
What are the key properties of tert-butyl N-(5-bromo-4-oxopentan-2-yl)carbamate?
tert-butyl N-(5-bromo-4-oxopentan-2-yl)carbamate has a molecular weight of 280.16 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-bromo-4-oxopentan-2-yl)carbamate is sourced from PubChem (CID 104700784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).