ethyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate

C10H18BrNO3 — CID 85248612

IUPACethyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate
SMILESCCOC(=O)NC(CC(C)C)C(=O)CBr
InChIInChI=1S/C10H18BrNO3/c1-4-15-10(14)12-8(5-7(2)3)9(13)6-11/h7-8H,4-6H2,1-3H3,(H,12,14)
InChIKeyZAAORHXNXXTGSI-UHFFFAOYSA-N
MW280.16 g/mol
LogP2.11
Rot. Bonds6

About ethyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate

ethyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate (PubChem CID 85248612) has the molecular formula C10H18BrNO3 and a molecular weight of 280.16 g/mol. Its IUPAC name is ethyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate
PubChem CID85248612
Molecular FormulaC10H18BrNO3
Molecular Weight280.16 g/mol
Exact Mass279.05
IUPAC Nameethyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate
SMILESCCOC(=O)NC(CC(C)C)C(=O)CBr
InChIInChI=1S/C10H18BrNO3/c1-4-15-10(14)12-8(5-7(2)3)9(13)6-11/h7-8H,4-6H2,1-3H3,(H,12,14)
InChIKeyZAAORHXNXXTGSI-UHFFFAOYSA-N
XLogP2.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 52.11
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-chloro-5-methyl-2-oxohexan-3-yl)carbamate
CID 104700673
methyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate
CID 104700674
ethyl N-[(4S)-2-methyl-5-oxononan-4-yl]carbamate
CID 100966373
ethyl N-(4-bromo-3-oxobutan-2-yl)carbamate
CID 104700701
ethyl N-[2-(2-bromoacetyl)-4-methylpentyl]carbamate
CID 104701711
ethyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 89138775
decyl 2-(ethoxycarbonylamino)-4-methylpentanoate
CID 6424356
(2S)-2-(2-bromoethoxycarbonylamino)-4-methylpentanoic acid
CID 71395825
ethyl N-(1-bromopropan-2-yl)carbamate
CID 174248965
ethyl N-[(2S)-1-amino-4-methylpentan-2-yl]carbamate
CID 39869686
ethyl N-(1-amino-4-methylpentan-2-yl)carbamate
CID 43810663
ethyl 4,6-dimethyl-3-oxoheptanoate
CID 174479071

Frequently Asked Questions

What is the IUPAC name of ethyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate?
The IUPAC name of ethyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate (CID 85248612) is ethyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate.
What is the SMILES notation for ethyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate?
The canonical SMILES for ethyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate is CCOC(=O)NC(CC(C)C)C(=O)CBr.
What is the InChIKey of ethyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate?
The InChIKey is ZAAORHXNXXTGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO3/c1-4-15-10(14)12-8(5-7(2)3)9(13)6-11/h7-8H,4-6H2,1-3H3,(H,12,14).
What are the key properties of ethyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate?
ethyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate has a molecular weight of 280.16 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate is sourced from PubChem (CID 85248612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).