[1-hydroxy-3-[1-(hydroxymethyl)cyclobutyl]propan-2-yl] N-tert-butylcarbamate

C13H25NO4 — CID 174487792

IUPAC[1-hydroxy-3-[1-(hydroxymethyl)cyclobutyl]propan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(CO)CC1(CO)CCC1
InChIInChI=1S/C13H25NO4/c1-12(2,3)14-11(17)18-10(8-15)7-13(9-16)5-4-6-13/h10,15-16H,4-9H2,1-3H3,(H,14,17)
InChIKeyBHJUEHXFKPNCBQ-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.42
Rot. Bonds5

About [1-hydroxy-3-[1-(hydroxymethyl)cyclobutyl]propan-2-yl] N-tert-butylcarbamate

[1-hydroxy-3-[1-(hydroxymethyl)cyclobutyl]propan-2-yl] N-tert-butylcarbamate (PubChem CID 174487792) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is [1-hydroxy-3-[1-(hydroxymethyl)cyclobutyl]propan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-hydroxy-3-[1-(hydroxymethyl)cyclobutyl]propan-2-yl] N-tert-butylcarbamate
PubChem CID174487792
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name[1-hydroxy-3-[1-(hydroxymethyl)cyclobutyl]propan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(CO)CC1(CO)CCC1
InChIInChI=1S/C13H25NO4/c1-12(2,3)14-11(17)18-10(8-15)7-13(9-16)5-4-6-13/h10,15-16H,4-9H2,1-3H3,(H,14,17)
InChIKeyBHJUEHXFKPNCBQ-UHFFFAOYSA-N
XLogP1.42
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-[1-(hydroxymethyl)cyclobutyl]propan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [1-hydroxy-3-[1-(hydroxymethyl)cyclobutyl]propan-2-yl] N-tert-butylcarbamate (CID 174487792) is [1-hydroxy-3-[1-(hydroxymethyl)cyclobutyl]propan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [1-hydroxy-3-[1-(hydroxymethyl)cyclobutyl]propan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [1-hydroxy-3-[1-(hydroxymethyl)cyclobutyl]propan-2-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC(CO)CC1(CO)CCC1.
What is the InChIKey of [1-hydroxy-3-[1-(hydroxymethyl)cyclobutyl]propan-2-yl] N-tert-butylcarbamate?
The InChIKey is BHJUEHXFKPNCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-12(2,3)14-11(17)18-10(8-15)7-13(9-16)5-4-6-13/h10,15-16H,4-9H2,1-3H3,(H,14,17).
What are the key properties of [1-hydroxy-3-[1-(hydroxymethyl)cyclobutyl]propan-2-yl] N-tert-butylcarbamate?
[1-hydroxy-3-[1-(hydroxymethyl)cyclobutyl]propan-2-yl] N-tert-butylcarbamate has a molecular weight of 259.35 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-[1-(hydroxymethyl)cyclobutyl]propan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 174487792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).