benzyl N-(5,5-dimethyl-2-oxohexyl)carbamate

C16H23NO3 — CID 165468544

IUPACbenzyl N-(5,5-dimethyl-2-oxohexyl)carbamate
SMILESCC(C)(C)CCC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO3/c1-16(2,3)10-9-14(18)11-17-15(19)20-12-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,17,19)
InChIKeyNQZOHEYGVOIMHB-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.31
Rot. Bonds6

About benzyl N-(5,5-dimethyl-2-oxohexyl)carbamate

benzyl N-(5,5-dimethyl-2-oxohexyl)carbamate (PubChem CID 165468544) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is benzyl N-(5,5-dimethyl-2-oxohexyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(5,5-dimethyl-2-oxohexyl)carbamate
PubChem CID165468544
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namebenzyl N-(5,5-dimethyl-2-oxohexyl)carbamate
SMILESCC(C)(C)CCC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO3/c1-16(2,3)10-9-14(18)11-17-15(19)20-12-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,17,19)
InChIKeyNQZOHEYGVOIMHB-UHFFFAOYSA-N
XLogP3.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-(2,2-dimethylpropyl)carbamate
CID 10846637
benzyl N-(2-oxo-3-sulfanylpropyl)carbamate
CID 24832042
benzyl N-(4-methyl-2-oxopent-4-enyl)carbamate
CID 165467188
benzyl N-(2-oxohept-6-ynyl)carbamate
CID 165468549
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
benzyl N-(2-oxohex-4-ynyl)carbamate
CID 165468475
benzyl N-[2-[tert-butyl(methyl)amino]-2-oxoethyl]carbamate
CID 176618117
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
5,5-dimethyl-1-phenylmethoxyhexan-2-one
CID 131052640
2-(2-methylpropyl)-5-oxo-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 143135233
calcium;bis(2-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate);dihydrate
CID 139088616
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565

Frequently Asked Questions

What is the IUPAC name of benzyl N-(5,5-dimethyl-2-oxohexyl)carbamate?
The IUPAC name of benzyl N-(5,5-dimethyl-2-oxohexyl)carbamate (CID 165468544) is benzyl N-(5,5-dimethyl-2-oxohexyl)carbamate.
What is the SMILES notation for benzyl N-(5,5-dimethyl-2-oxohexyl)carbamate?
The canonical SMILES for benzyl N-(5,5-dimethyl-2-oxohexyl)carbamate is CC(C)(C)CCC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(5,5-dimethyl-2-oxohexyl)carbamate?
The InChIKey is NQZOHEYGVOIMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,3)10-9-14(18)11-17-15(19)20-12-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,17,19).
What are the key properties of benzyl N-(5,5-dimethyl-2-oxohexyl)carbamate?
benzyl N-(5,5-dimethyl-2-oxohexyl)carbamate has a molecular weight of 277.36 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(5,5-dimethyl-2-oxohexyl)carbamate is sourced from PubChem (CID 165468544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).