benzyl N-(2,2-dimethyl-6-oxohexyl)-N-methylcarbamate

C17H25NO3 — CID 171078650

IUPACbenzyl N-(2,2-dimethyl-6-oxohexyl)-N-methylcarbamate
SMILESCN(CC(C)(C)CCCC=O)C(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO3/c1-17(2,11-7-8-12-19)14-18(3)16(20)21-13-15-9-5-4-6-10-15/h4-6,9-10,12H,7-8,11,13-14H2,1-3H3
InChIKeyYNXYRIZGNOKKRM-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.65
Rot. Bonds8

About benzyl N-(2,2-dimethyl-6-oxohexyl)-N-methylcarbamate

benzyl N-(2,2-dimethyl-6-oxohexyl)-N-methylcarbamate (PubChem CID 171078650) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is benzyl N-(2,2-dimethyl-6-oxohexyl)-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-(2,2-dimethyl-6-oxohexyl)-N-methylcarbamate
PubChem CID171078650
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namebenzyl N-(2,2-dimethyl-6-oxohexyl)-N-methylcarbamate
SMILESCN(CC(C)(C)CCCC=O)C(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO3/c1-17(2,11-7-8-12-19)14-18(3)16(20)21-13-15-9-5-4-6-10-15/h4-6,9-10,12H,7-8,11,13-14H2,1-3H3
InChIKeyYNXYRIZGNOKKRM-UHFFFAOYSA-N
XLogP3.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-methyl-N-(5-oxopentyl)carbamate
CID 86722745
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
benzyl (2R)-2-(3-iodophenyl)-2,6,6-trimethyl-7-[methyl(phenylmethoxycarbonyl)amino]heptanoate
CID 176798952
benzyl N-[6-bromo-6-(3-bromophenyl)-2,2-dimethylhexyl]-N-methylcarbamate
CID 171078217
benzyl 2,2-dimethyl-5-oxopentanoate
CID 86616388
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-[2-[(3-chloro-2,2-dimethyl-3-oxopropanoyl)-methylamino]ethyl]-N-methylcarbamate
CID 59256379
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 90122937
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-5-oxopentanoate
CID 10788315
tert-butyl 3-[[benzyl(phenylmethoxycarbonyl)amino]methyl]-4-oxo-2-(3-oxopropyl)pentanoate
CID 22956972
benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate
CID 58137041
[methyl(phenylmethoxycarbonyl)amino]methyl benzoate
CID 143845150

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2,2-dimethyl-6-oxohexyl)-N-methylcarbamate?
The IUPAC name of benzyl N-(2,2-dimethyl-6-oxohexyl)-N-methylcarbamate (CID 171078650) is benzyl N-(2,2-dimethyl-6-oxohexyl)-N-methylcarbamate.
What is the SMILES notation for benzyl N-(2,2-dimethyl-6-oxohexyl)-N-methylcarbamate?
The canonical SMILES for benzyl N-(2,2-dimethyl-6-oxohexyl)-N-methylcarbamate is CN(CC(C)(C)CCCC=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(2,2-dimethyl-6-oxohexyl)-N-methylcarbamate?
The InChIKey is YNXYRIZGNOKKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(2,11-7-8-12-19)14-18(3)16(20)21-13-15-9-5-4-6-10-15/h4-6,9-10,12H,7-8,11,13-14H2,1-3H3.
What are the key properties of benzyl N-(2,2-dimethyl-6-oxohexyl)-N-methylcarbamate?
benzyl N-(2,2-dimethyl-6-oxohexyl)-N-methylcarbamate has a molecular weight of 291.39 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2,2-dimethyl-6-oxohexyl)-N-methylcarbamate is sourced from PubChem (CID 171078650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).