benzyl N-methyl-N-(1-oxohexan-2-yl)carbamate

C15H21NO3 — CID 78143144

IUPACbenzyl N-methyl-N-(1-oxohexan-2-yl)carbamate
SMILESCCCCC(C=O)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO3/c1-3-4-10-14(11-17)16(2)15(18)19-12-13-8-6-5-7-9-13/h5-9,11,14H,3-4,10,12H2,1-2H3
InChIKeyKLPUVJDLAAFGEG-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.01
Rot. Bonds7

About benzyl N-methyl-N-(1-oxohexan-2-yl)carbamate

benzyl N-methyl-N-(1-oxohexan-2-yl)carbamate (PubChem CID 78143144) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is benzyl N-methyl-N-(1-oxohexan-2-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-methyl-N-(1-oxohexan-2-yl)carbamate
PubChem CID78143144
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namebenzyl N-methyl-N-(1-oxohexan-2-yl)carbamate
SMILESCCCCC(C=O)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO3/c1-3-4-10-14(11-17)16(2)15(18)19-12-13-8-6-5-7-9-13/h5-9,11,14H,3-4,10,12H2,1-2H3
InChIKeyKLPUVJDLAAFGEG-UHFFFAOYSA-N
XLogP3.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
CID 22883911
benzyl N-[(2S)-6-amino-1-oxohexan-2-yl]-N-phenylmethoxycarbonylcarbamate
CID 21045247
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
nonyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 91699669
benzyl 2-butylhexanoate
CID 175287311
6-[methyl(phenylmethoxycarbonyl)amino]heptanoic acid
CID 57011998
benzyl N-methyl-N-(7-oxo-5-phenylheptan-2-yl)carbamate
CID 89147971
benzyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate
CID 67311271
(E,4S,5S)-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]hept-2-enoic acid
CID 10590691
benzyl N-methyl-N-(2-propylheptyl)carbamate
CID 139325208
benzyl 2-formylpentanoate
CID 173416593
benzyl N,N-dimethylcarbamate
CID 12963450

Frequently Asked Questions

What is the IUPAC name of benzyl N-methyl-N-(1-oxohexan-2-yl)carbamate?
The IUPAC name of benzyl N-methyl-N-(1-oxohexan-2-yl)carbamate (CID 78143144) is benzyl N-methyl-N-(1-oxohexan-2-yl)carbamate.
What is the SMILES notation for benzyl N-methyl-N-(1-oxohexan-2-yl)carbamate?
The canonical SMILES for benzyl N-methyl-N-(1-oxohexan-2-yl)carbamate is CCCCC(C=O)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-methyl-N-(1-oxohexan-2-yl)carbamate?
The InChIKey is KLPUVJDLAAFGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-4-10-14(11-17)16(2)15(18)19-12-13-8-6-5-7-9-13/h5-9,11,14H,3-4,10,12H2,1-2H3.
What are the key properties of benzyl N-methyl-N-(1-oxohexan-2-yl)carbamate?
benzyl N-methyl-N-(1-oxohexan-2-yl)carbamate has a molecular weight of 263.34 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-methyl-N-(1-oxohexan-2-yl)carbamate is sourced from PubChem (CID 78143144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).