ethyl N-(5-bromo-2,3,3-trimethyl-4-oxopentan-2-yl)carbamate

C11H20BrNO3 — CID 104701317

IUPACethyl N-(5-bromo-2,3,3-trimethyl-4-oxopentan-2-yl)carbamate
SMILESCCOC(=O)NC(C)(C)C(C)(C)C(=O)CBr
InChIInChI=1S/C11H20BrNO3/c1-6-16-9(15)13-11(4,5)10(2,3)8(14)7-12/h6-7H2,1-5H3,(H,13,15)
InChIKeyBZEGAAOOMLIVBG-UHFFFAOYSA-N
MW294.19 g/mol
LogP2.50
Rot. Bonds5

About ethyl N-(5-bromo-2,3,3-trimethyl-4-oxopentan-2-yl)carbamate

ethyl N-(5-bromo-2,3,3-trimethyl-4-oxopentan-2-yl)carbamate (PubChem CID 104701317) has the molecular formula C11H20BrNO3 and a molecular weight of 294.19 g/mol. Its IUPAC name is ethyl N-(5-bromo-2,3,3-trimethyl-4-oxopentan-2-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(5-bromo-2,3,3-trimethyl-4-oxopentan-2-yl)carbamate
PubChem CID104701317
Molecular FormulaC11H20BrNO3
Molecular Weight294.19 g/mol
Exact Mass293.06
IUPAC Nameethyl N-(5-bromo-2,3,3-trimethyl-4-oxopentan-2-yl)carbamate
SMILESCCOC(=O)NC(C)(C)C(C)(C)C(=O)CBr
InChIInChI=1S/C11H20BrNO3/c1-6-16-9(15)13-11(4,5)10(2,3)8(14)7-12/h6-7H2,1-5H3,(H,13,15)
InChIKeyBZEGAAOOMLIVBG-UHFFFAOYSA-N
XLogP2.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 52.50
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

ethyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate
CID 104701642
ethyl N-(1-amino-2-methylpropan-2-yl)carbamate
CID 63194135
ethyl N-(4-chloro-2-methyl-3-oxobutan-2-yl)carbamate
CID 104701003
ethyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate
CID 3573557
2-(ethoxycarbonylamino)-2-ethylbutanoic acid
CID 79806785
ethyl N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamate
CID 122544664
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
azane;ethyl N-ethylcarbamate
CID 88547448
2-(tert-butylcarbamoyloxy)ethyl N-tert-butylcarbamate
CID 176596941
ethyl N-(4-bromo-3-oxobutan-2-yl)carbamate
CID 104700701
ethyl N-hydroxycarbamate
CID 11510
benzyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate
CID 104701636

Frequently Asked Questions

What is the IUPAC name of ethyl N-(5-bromo-2,3,3-trimethyl-4-oxopentan-2-yl)carbamate?
The IUPAC name of ethyl N-(5-bromo-2,3,3-trimethyl-4-oxopentan-2-yl)carbamate (CID 104701317) is ethyl N-(5-bromo-2,3,3-trimethyl-4-oxopentan-2-yl)carbamate.
What is the SMILES notation for ethyl N-(5-bromo-2,3,3-trimethyl-4-oxopentan-2-yl)carbamate?
The canonical SMILES for ethyl N-(5-bromo-2,3,3-trimethyl-4-oxopentan-2-yl)carbamate is CCOC(=O)NC(C)(C)C(C)(C)C(=O)CBr.
What is the InChIKey of ethyl N-(5-bromo-2,3,3-trimethyl-4-oxopentan-2-yl)carbamate?
The InChIKey is BZEGAAOOMLIVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO3/c1-6-16-9(15)13-11(4,5)10(2,3)8(14)7-12/h6-7H2,1-5H3,(H,13,15).
What are the key properties of ethyl N-(5-bromo-2,3,3-trimethyl-4-oxopentan-2-yl)carbamate?
ethyl N-(5-bromo-2,3,3-trimethyl-4-oxopentan-2-yl)carbamate has a molecular weight of 294.19 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(5-bromo-2,3,3-trimethyl-4-oxopentan-2-yl)carbamate is sourced from PubChem (CID 104701317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).