N-[2-(hydroxymethyl)-4-(2-methylbutan-2-yl)-3,7-dioxabicyclo[4.1.0]heptan-5-yl]acetamide

C13H23NO4 — CID 89312498

IUPACN-[2-(hydroxymethyl)-4-(2-methylbutan-2-yl)-3,7-dioxabicyclo[4.1.0]heptan-5-yl]acetamide
SMILESCCC(C)(C)C1OC(CO)C2OC2C1NC(C)=O
InChIInChI=1S/C13H23NO4/c1-5-13(3,4)12-9(14-7(2)16)11-10(18-11)8(6-15)17-12/h8-12,15H,5-6H2,1-4H3,(H,14,16)
InChIKeyOMZBIDVXXUZLPY-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.45
Rot. Bonds4

About N-[2-(hydroxymethyl)-4-(2-methylbutan-2-yl)-3,7-dioxabicyclo[4.1.0]heptan-5-yl]acetamide

N-[2-(hydroxymethyl)-4-(2-methylbutan-2-yl)-3,7-dioxabicyclo[4.1.0]heptan-5-yl]acetamide (PubChem CID 89312498) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is N-[2-(hydroxymethyl)-4-(2-methylbutan-2-yl)-3,7-dioxabicyclo[4.1.0]heptan-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-(hydroxymethyl)-4-(2-methylbutan-2-yl)-3,7-dioxabicyclo[4.1.0]heptan-5-yl]acetamide
PubChem CID89312498
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC NameN-[2-(hydroxymethyl)-4-(2-methylbutan-2-yl)-3,7-dioxabicyclo[4.1.0]heptan-5-yl]acetamide
SMILESCCC(C)(C)C1OC(CO)C2OC2C1NC(C)=O
InChIInChI=1S/C13H23NO4/c1-5-13(3,4)12-9(14-7(2)16)11-10(18-11)8(6-15)17-12/h8-12,15H,5-6H2,1-4H3,(H,14,16)
InChIKeyOMZBIDVXXUZLPY-UHFFFAOYSA-N
XLogP0.45
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[4-hydroxy-6-(hydroxymethyl)-5-(2-methylbutan-2-yloxy)-2-(2-methylpentan-2-yl)oxan-3-yl]acetamide
CID 122467400
N-[(3R)-2-tert-butyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 130402782
N-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]acetamide
CID 90277174
N-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]acetamide
CID 118532689
N-[(2R,5R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 70799397
N-[(2R,3S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]acetamide
CID 131118562
N-[(2S,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]acetamide
CID 70004972
N-[(2S,3R,4R,5R,6R)-2-(2,2-dimethylpropyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 169019001
N-[2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 20760803
N-[(3R,4R,5R,6R)-2-ethyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 138493410
acetic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 158802071
N-[(2S,3R,4S,5R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)oxolan-3-yl]acetamide
CID 23636276

Frequently Asked Questions

What is the IUPAC name of N-[2-(hydroxymethyl)-4-(2-methylbutan-2-yl)-3,7-dioxabicyclo[4.1.0]heptan-5-yl]acetamide?
The IUPAC name of N-[2-(hydroxymethyl)-4-(2-methylbutan-2-yl)-3,7-dioxabicyclo[4.1.0]heptan-5-yl]acetamide (CID 89312498) is N-[2-(hydroxymethyl)-4-(2-methylbutan-2-yl)-3,7-dioxabicyclo[4.1.0]heptan-5-yl]acetamide.
What is the SMILES notation for N-[2-(hydroxymethyl)-4-(2-methylbutan-2-yl)-3,7-dioxabicyclo[4.1.0]heptan-5-yl]acetamide?
The canonical SMILES for N-[2-(hydroxymethyl)-4-(2-methylbutan-2-yl)-3,7-dioxabicyclo[4.1.0]heptan-5-yl]acetamide is CCC(C)(C)C1OC(CO)C2OC2C1NC(C)=O.
What is the InChIKey of N-[2-(hydroxymethyl)-4-(2-methylbutan-2-yl)-3,7-dioxabicyclo[4.1.0]heptan-5-yl]acetamide?
The InChIKey is OMZBIDVXXUZLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-13(3,4)12-9(14-7(2)16)11-10(18-11)8(6-15)17-12/h8-12,15H,5-6H2,1-4H3,(H,14,16).
What are the key properties of N-[2-(hydroxymethyl)-4-(2-methylbutan-2-yl)-3,7-dioxabicyclo[4.1.0]heptan-5-yl]acetamide?
N-[2-(hydroxymethyl)-4-(2-methylbutan-2-yl)-3,7-dioxabicyclo[4.1.0]heptan-5-yl]acetamide has a molecular weight of 257.33 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxymethyl)-4-(2-methylbutan-2-yl)-3,7-dioxabicyclo[4.1.0]heptan-5-yl]acetamide is sourced from PubChem (CID 89312498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).