tert-butyl N-[4-butoxy-2-(hydroxymethyl)-2-methylbutyl]carbamate

C15H31NO4 — CID 106508706

IUPACtert-butyl N-[4-butoxy-2-(hydroxymethyl)-2-methylbutyl]carbamate
SMILESCCCCOCCC(C)(CO)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H31NO4/c1-6-7-9-19-10-8-15(5,12-17)11-16-13(18)20-14(2,3)4/h17H,6-12H2,1-5H3,(H,16,18)
InChIKeyITYAKMXKQGUVMT-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.72
Rot. Bonds9

About tert-butyl N-[4-butoxy-2-(hydroxymethyl)-2-methylbutyl]carbamate

tert-butyl N-[4-butoxy-2-(hydroxymethyl)-2-methylbutyl]carbamate (PubChem CID 106508706) has the molecular formula C15H31NO4 and a molecular weight of 289.42 g/mol. Its IUPAC name is tert-butyl N-[4-butoxy-2-(hydroxymethyl)-2-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-butoxy-2-(hydroxymethyl)-2-methylbutyl]carbamate
PubChem CID106508706
Molecular FormulaC15H31NO4
Molecular Weight289.42 g/mol
Exact Mass289.23
IUPAC Nametert-butyl N-[4-butoxy-2-(hydroxymethyl)-2-methylbutyl]carbamate
SMILESCCCCOCCC(C)(CO)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H31NO4/c1-6-7-9-19-10-8-15(5,12-17)11-16-13(18)20-14(2,3)4/h17H,6-12H2,1-5H3,(H,16,18)
InChIKeyITYAKMXKQGUVMT-UHFFFAOYSA-N
XLogP2.72
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(hydroxymethyl)-6-methoxy-2-methylhexyl]carbamate
CID 106508788
tert-butyl N-(2-ethyl-2-methylbutyl)carbamate
CID 90843997
tert-butyl N-[3-(2-propoxyethoxy)propyl]carbamate
CID 161198588
tert-butyl N-[3-(3-propoxypropoxy)propyl]carbamate
CID 170396360
tert-butyl N-[2-(aminomethyl)-2-methylpentyl]carbamate
CID 84726317
tert-butyl N-[2-(hydroxymethyl)-2-propyldecyl]carbamate
CID 106507449
tert-butyl N-[2-(hydroxymethyl)-2-methyl-4-propan-2-ylsulfonylbutyl]carbamate
CID 106730843
tert-butyl N-[4,4-difluoro-2-(hydroxymethyl)-2-methylbutyl]carbamate
CID 130901810
tert-butyl N-[2-[2-[2-[5-[2-(2-propoxyethoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethyl]carbamate
CID 159536089
tert-butyl N-[2-(hydroxymethyl)-5-methoxy-2-propylpentyl]carbamate
CID 106507473
tert-butyl N-[3-[3-(2-hydroxyethoxy)propoxy]propyl]carbamate
CID 170396361
tert-butyl N-butylcarbamate;methane
CID 153346289

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-butoxy-2-(hydroxymethyl)-2-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[4-butoxy-2-(hydroxymethyl)-2-methylbutyl]carbamate (CID 106508706) is tert-butyl N-[4-butoxy-2-(hydroxymethyl)-2-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-butoxy-2-(hydroxymethyl)-2-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-butoxy-2-(hydroxymethyl)-2-methylbutyl]carbamate is CCCCOCCC(C)(CO)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-butoxy-2-(hydroxymethyl)-2-methylbutyl]carbamate?
The InChIKey is ITYAKMXKQGUVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO4/c1-6-7-9-19-10-8-15(5,12-17)11-16-13(18)20-14(2,3)4/h17H,6-12H2,1-5H3,(H,16,18).
What are the key properties of tert-butyl N-[4-butoxy-2-(hydroxymethyl)-2-methylbutyl]carbamate?
tert-butyl N-[4-butoxy-2-(hydroxymethyl)-2-methylbutyl]carbamate has a molecular weight of 289.42 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-butoxy-2-(hydroxymethyl)-2-methylbutyl]carbamate is sourced from PubChem (CID 106508706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).