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

C9H16BrNO3 — CID 104701642

IUPACethyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate
SMILESCCOC(=O)NC(C)(CC)C(=O)CBr
InChIInChI=1S/C9H16BrNO3/c1-4-9(3,7(12)6-10)11-8(13)14-5-2/h4-6H2,1-3H3,(H,11,13)
InChIKeyWTIDKPDNAGMDPZ-UHFFFAOYSA-N
MW266.13 g/mol
LogP1.87
Rot. Bonds5

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

ethyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate (PubChem CID 104701642) has the molecular formula C9H16BrNO3 and a molecular weight of 266.13 g/mol. Its IUPAC name is ethyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate
PubChem CID104701642
Molecular FormulaC9H16BrNO3
Molecular Weight266.13 g/mol
Exact Mass265.03
IUPAC Nameethyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate
SMILESCCOC(=O)NC(C)(CC)C(=O)CBr
InChIInChI=1S/C9H16BrNO3/c1-4-9(3,7(12)6-10)11-8(13)14-5-2/h4-6H2,1-3H3,(H,11,13)
InChIKeyWTIDKPDNAGMDPZ-UHFFFAOYSA-N
XLogP1.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 51.87
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-(5-bromo-2,3,3-trimethyl-4-oxopentan-2-yl)carbamate
CID 104701317
benzyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate
CID 104701636
ethyl N-(1-amino-2-methylpropan-2-yl)carbamate
CID 63194135
ethyl N-(4-chloro-2-methyl-3-oxobutan-2-yl)carbamate
CID 104701003
2-(ethoxycarbonylamino)-2-ethylbutanoic acid
CID 79806785
2-(methoxycarbonylamino)-2-methylbutanoic acid
CID 79792133
ethyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate
CID 3573557
2-(ethoxycarbonylamino)-2-formylbutanoic acid
CID 88803904
diethyl propanedioate;ethane
CID 123991095
ethyl N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamate
CID 122544664
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl (2R)-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 11221424

Frequently Asked Questions

What is the IUPAC name of ethyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate?
The IUPAC name of ethyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate (CID 104701642) is ethyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate.
What is the SMILES notation for ethyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate?
The canonical SMILES for ethyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate is CCOC(=O)NC(C)(CC)C(=O)CBr.
What is the InChIKey of ethyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate?
The InChIKey is WTIDKPDNAGMDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO3/c1-4-9(3,7(12)6-10)11-8(13)14-5-2/h4-6H2,1-3H3,(H,11,13).
What are the key properties of ethyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate?
ethyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate has a molecular weight of 266.13 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate is sourced from PubChem (CID 104701642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).