tert-butyl N-(1-hydroxy-5-methyl-2-oxohexan-3-yl)-N-methylcarbamate

C13H25NO4 — CID 23567010

IUPACtert-butyl N-(1-hydroxy-5-methyl-2-oxohexan-3-yl)-N-methylcarbamate
SMILESCC(C)CC(C(=O)CO)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-9(2)7-10(11(16)8-15)14(6)12(17)18-13(3,4)5/h9-10,15H,7-8H2,1-6H3
InChIKeyLFJJXOGCJMCILV-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.83
Rot. Bonds5

About tert-butyl N-(1-hydroxy-5-methyl-2-oxohexan-3-yl)-N-methylcarbamate

tert-butyl N-(1-hydroxy-5-methyl-2-oxohexan-3-yl)-N-methylcarbamate (PubChem CID 23567010) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl N-(1-hydroxy-5-methyl-2-oxohexan-3-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(1-hydroxy-5-methyl-2-oxohexan-3-yl)-N-methylcarbamate
PubChem CID23567010
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nametert-butyl N-(1-hydroxy-5-methyl-2-oxohexan-3-yl)-N-methylcarbamate
SMILESCC(C)CC(C(=O)CO)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-9(2)7-10(11(16)8-15)14(6)12(17)18-13(3,4)5/h9-10,15H,7-8H2,1-6H3
InChIKeyLFJJXOGCJMCILV-UHFFFAOYSA-N
XLogP1.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 2-(2-hydroxyacetyl)pyrrolidine-1-carboxylate
CID 57672223
tert-butyl N-[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]-N-methylcarbamate
CID 58620114
tert-butyl (2S,4S)-4-cyano-2-(2-hydroxyacetyl)pyrrolidine-1-carboxylate
CID 118582596
tert-butyl (2S,4S)-2-(2-hydroxyacetyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 118582597
(3S)-5,5-dimethyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxohexanoic acid
CID 139569483
Tert-butyl 2-(2-hydroxyacetyl)-5-methylpiperidine-1-carboxylate;ethane
CID 143797454
tert-butyl (2R)-2-(2-hydroxyacetyl)pyrrolidine-1-carboxylate
CID 172480457
Tert-butyl 2-(2-hydroxyacetyl)-5-methylpiperidine-1-carboxylate
CID 143797455
tert-butyl (2S)-4-cyano-2-(2-hydroxyacetyl)pyrrolidine-1-carboxylate
CID 158405533

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-hydroxy-5-methyl-2-oxohexan-3-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(1-hydroxy-5-methyl-2-oxohexan-3-yl)-N-methylcarbamate (CID 23567010) is tert-butyl N-(1-hydroxy-5-methyl-2-oxohexan-3-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(1-hydroxy-5-methyl-2-oxohexan-3-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(1-hydroxy-5-methyl-2-oxohexan-3-yl)-N-methylcarbamate is CC(C)CC(C(=O)CO)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-hydroxy-5-methyl-2-oxohexan-3-yl)-N-methylcarbamate?
The InChIKey is LFJJXOGCJMCILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-9(2)7-10(11(16)8-15)14(6)12(17)18-13(3,4)5/h9-10,15H,7-8H2,1-6H3.
What are the key properties of tert-butyl N-(1-hydroxy-5-methyl-2-oxohexan-3-yl)-N-methylcarbamate?
tert-butyl N-(1-hydroxy-5-methyl-2-oxohexan-3-yl)-N-methylcarbamate has a molecular weight of 259.35 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-hydroxy-5-methyl-2-oxohexan-3-yl)-N-methylcarbamate is sourced from PubChem (CID 23567010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).