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

C9H16BrNO3 — CID 104700674

IUPACmethyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate
SMILESCOC(=O)NC(CC(C)C)C(=O)CBr
InChIInChI=1S/C9H16BrNO3/c1-6(2)4-7(8(12)5-10)11-9(13)14-3/h6-7H,4-5H2,1-3H3,(H,11,13)
InChIKeySKABHFDMSJUAMK-UHFFFAOYSA-N
MW266.13 g/mol
LogP1.72
Rot. Bonds5

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

methyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate (PubChem CID 104700674) has the molecular formula C9H16BrNO3 and a molecular weight of 266.13 g/mol. Its IUPAC name is methyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate
PubChem CID104700674
Molecular FormulaC9H16BrNO3
Molecular Weight266.13 g/mol
Exact Mass265.03
IUPAC Namemethyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate
SMILESCOC(=O)NC(CC(C)C)C(=O)CBr
InChIInChI=1S/C9H16BrNO3/c1-6(2)4-7(8(12)5-10)11-9(13)14-3/h6-7H,4-5H2,1-3H3,(H,11,13)
InChIKeySKABHFDMSJUAMK-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate
CID 85248612
methyl N-(4-bromo-1-methoxy-3-oxobutan-2-yl)carbamate
CID 104701695
methyl N-(5-methyl-2-oxohexan-3-yl)carbamate
CID 76748029
methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587
methyl N-[(4R)-2,2,6-trimethyl-3-oxoheptan-4-yl]carbamate
CID 59450088
ethyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 89138775
methyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 47407232
methyl N-[(4S)-2,2,6-trimethyl-3-oxoheptan-4-yl]carbamate;sulfane
CID 158339082
methyl N-(4-methylpentan-2-yl)carbamate
CID 88914319
tert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate
CID 123558492
4-methylpentyl 2-(methoxycarbonylamino)-4-methylpentanoate
CID 6423220
(2S)-2-(2-bromoethoxycarbonylamino)-4-methylpentanoic acid
CID 71395825

Frequently Asked Questions

What is the IUPAC name of methyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate?
The IUPAC name of methyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate (CID 104700674) is methyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate.
What is the SMILES notation for methyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate?
The canonical SMILES for methyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate is COC(=O)NC(CC(C)C)C(=O)CBr.
What is the InChIKey of methyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate?
The InChIKey is SKABHFDMSJUAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO3/c1-6(2)4-7(8(12)5-10)11-9(13)14-3/h6-7H,4-5H2,1-3H3,(H,11,13).
What are the key properties of methyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate?
methyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate has a molecular weight of 266.13 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate is sourced from PubChem (CID 104700674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).