tert-butyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate;ethane

C16H35NO3 — CID 145466117

IUPACtert-butyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate;ethane
SMILESCC.CC.CC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H23NO3.2C2H6/c1-8(14)9(11(2,3)4)13-10(15)16-12(5,6)7;2*1-2/h9H,1-7H3,(H,13,15);2*1-2H3
InChIKeyKOYFLGHFSLXCMM-UHFFFAOYSA-N
MW289.46 g/mol
LogP4.57
Rot. Bonds2

About tert-butyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate;ethane

tert-butyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate;ethane (PubChem CID 145466117) has the molecular formula C16H35NO3 and a molecular weight of 289.46 g/mol. Its IUPAC name is tert-butyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate;ethane
PubChem CID145466117
Molecular FormulaC16H35NO3
Molecular Weight289.46 g/mol
Exact Mass289.26
IUPAC Nametert-butyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate;ethane
SMILESCC.CC.CC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H23NO3.2C2H6/c1-8(14)9(11(2,3)4)13-10(15)16-12(5,6)7;2*1-2/h9H,1-7H3,(H,13,15);2*1-2H3
InChIKeyKOYFLGHFSLXCMM-UHFFFAOYSA-N
XLogP4.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[(3R)-2,2-dimethyl-4-oxopentan-3-yl]carbamate
CID 58257381
tert-butyl N-(2,4,4-trimethylpent-1-en-3-yl)carbamate
CID 123936360
tert-butyl N-[(2R)-1-fluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 86760074
tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358
tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrol-1-ylbutan-2-yl]carbamate
CID 174773944
tert-butyl N-[(2S)-1-[carbamoyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 87212977
tert-butyl N-(1-hydroxy-2-methylpropyl)carbamate
CID 23292073
tert-butyl N-[(3S)-4-oxopent-1-yn-3-yl]carbamate
CID 126732212
tert-butyl N-[(2R,3S)-3,4-dimethylpentan-2-yl]carbamate
CID 174039144
tert-butyl N-[3-hydroxy-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamate
CID 90203567
but-3-enyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 58139552
2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid
CID 10330133

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate;ethane?
The IUPAC name of tert-butyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate;ethane (CID 145466117) is tert-butyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate;ethane.
What is the SMILES notation for tert-butyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate;ethane?
The canonical SMILES for tert-butyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate;ethane is CC.CC.CC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate;ethane?
The InChIKey is KOYFLGHFSLXCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3.2C2H6/c1-8(14)9(11(2,3)4)13-10(15)16-12(5,6)7;2*1-2/h9H,1-7H3,(H,13,15);2*1-2H3.
What are the key properties of tert-butyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate;ethane?
tert-butyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate;ethane has a molecular weight of 289.46 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate;ethane is sourced from PubChem (CID 145466117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).