tert-butyl N-[3-butoxy-1-(hydroxymethyl)cyclobutyl]carbamate

C14H27NO4 — CID 90323048

IUPACtert-butyl N-[3-butoxy-1-(hydroxymethyl)cyclobutyl]carbamate
SMILESCCCCOC1CC(CO)(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H27NO4/c1-5-6-7-18-11-8-14(9-11,10-16)15-12(17)19-13(2,3)4/h11,16H,5-10H2,1-4H3,(H,15,17)
InChIKeyJEZJISIJQCFDHH-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.22
Rot. Bonds6

About tert-butyl N-[3-butoxy-1-(hydroxymethyl)cyclobutyl]carbamate

tert-butyl N-[3-butoxy-1-(hydroxymethyl)cyclobutyl]carbamate (PubChem CID 90323048) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is tert-butyl N-[3-butoxy-1-(hydroxymethyl)cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-butoxy-1-(hydroxymethyl)cyclobutyl]carbamate
PubChem CID90323048
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Nametert-butyl N-[3-butoxy-1-(hydroxymethyl)cyclobutyl]carbamate
SMILESCCCCOC1CC(CO)(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H27NO4/c1-5-6-7-18-11-8-14(9-11,10-16)15-12(17)19-13(2,3)4/h11,16H,5-10H2,1-4H3,(H,15,17)
InChIKeyJEZJISIJQCFDHH-UHFFFAOYSA-N
XLogP2.22
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-butoxy-1-(hydroxymethyl)cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-butoxy-1-(hydroxymethyl)cyclobutyl]carbamate (CID 90323048) is tert-butyl N-[3-butoxy-1-(hydroxymethyl)cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-butoxy-1-(hydroxymethyl)cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-butoxy-1-(hydroxymethyl)cyclobutyl]carbamate is CCCCOC1CC(CO)(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[3-butoxy-1-(hydroxymethyl)cyclobutyl]carbamate?
The InChIKey is JEZJISIJQCFDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4/c1-5-6-7-18-11-8-14(9-11,10-16)15-12(17)19-13(2,3)4/h11,16H,5-10H2,1-4H3,(H,15,17).
What are the key properties of tert-butyl N-[3-butoxy-1-(hydroxymethyl)cyclobutyl]carbamate?
tert-butyl N-[3-butoxy-1-(hydroxymethyl)cyclobutyl]carbamate has a molecular weight of 273.37 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-butoxy-1-(hydroxymethyl)cyclobutyl]carbamate is sourced from PubChem (CID 90323048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).