tert-butyl N-ethyl-N-(4-methyl-3-oxohexan-2-yl)carbamate

C14H27NO3 — CID 123630138

IUPACtert-butyl N-ethyl-N-(4-methyl-3-oxohexan-2-yl)carbamate
SMILESCCC(C)C(=O)C(C)N(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO3/c1-8-10(3)12(16)11(4)15(9-2)13(17)18-14(5,6)7/h10-11H,8-9H2,1-7H3
InChIKeyKRSSFFBAHAZDND-UHFFFAOYSA-N
MW257.37 g/mol
LogP3.25
Rot. Bonds5

About tert-butyl N-ethyl-N-(4-methyl-3-oxohexan-2-yl)carbamate

tert-butyl N-ethyl-N-(4-methyl-3-oxohexan-2-yl)carbamate (PubChem CID 123630138) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-(4-methyl-3-oxohexan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-(4-methyl-3-oxohexan-2-yl)carbamate
PubChem CID123630138
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Nametert-butyl N-ethyl-N-(4-methyl-3-oxohexan-2-yl)carbamate
SMILESCCC(C)C(=O)C(C)N(CC)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO3/c1-8-10(3)12(16)11(4)15(9-2)13(17)18-14(5,6)7/h10-11H,8-9H2,1-7H3
InChIKeyKRSSFFBAHAZDND-UHFFFAOYSA-N
XLogP3.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-ethyl-N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 87174502
(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid
CID 146192524
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]-N-propylcarbamate
CID 89116741
(2R)-2-(diethylamino)-4-methylhexan-3-one
CID 130410399
tert-butyl N-methyl-N-pentan-3-ylcarbamate
CID 63787817
tert-butyl N-ethyl-N-(2-methylbutyl)carbamate
CID 79470192
tert-butyl N-butan-2-yl-N-prop-2-enylcarbamate
CID 10375927
methyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylpentanoate
CID 88577515
methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139916802
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid
CID 11218414
tert-butyl N-(2-hydroxypropyl)-N-pentan-2-ylcarbamate
CID 162438546
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-(4-methyl-3-oxohexan-2-yl)carbamate?
The IUPAC name of tert-butyl N-ethyl-N-(4-methyl-3-oxohexan-2-yl)carbamate (CID 123630138) is tert-butyl N-ethyl-N-(4-methyl-3-oxohexan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-(4-methyl-3-oxohexan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-(4-methyl-3-oxohexan-2-yl)carbamate is CCC(C)C(=O)C(C)N(CC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-(4-methyl-3-oxohexan-2-yl)carbamate?
The InChIKey is KRSSFFBAHAZDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-8-10(3)12(16)11(4)15(9-2)13(17)18-14(5,6)7/h10-11H,8-9H2,1-7H3.
What are the key properties of tert-butyl N-ethyl-N-(4-methyl-3-oxohexan-2-yl)carbamate?
tert-butyl N-ethyl-N-(4-methyl-3-oxohexan-2-yl)carbamate has a molecular weight of 257.37 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-(4-methyl-3-oxohexan-2-yl)carbamate is sourced from PubChem (CID 123630138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).