N-[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]but-2-ynamide

C13H21NO3 — CID 166430899

IUPACN-[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]but-2-ynamide
SMILESCC#CC(=O)N[C@@]1(CO)C[C@@H](OCC)C1(C)C
InChIInChI=1S/C13H21NO3/c1-5-7-11(16)14-13(9-15)8-10(17-6-2)12(13,3)4/h10,15H,6,8-9H2,1-4H3,(H,14,16)/t10-,13-/m1/s1
InChIKeyNLSQCAOTSHHXIU-ZWNOBZJWSA-N
MW239.31 g/mol
LogP0.69
Rot. Bonds4

About N-[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]but-2-ynamide

N-[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]but-2-ynamide (PubChem CID 166430899) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is N-[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]but-2-ynamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]but-2-ynamide
PubChem CID166430899
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC NameN-[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]but-2-ynamide
SMILESCC#CC(=O)N[C@@]1(CO)C[C@@H](OCC)C1(C)C
InChIInChI=1S/C13H21NO3/c1-5-7-11(16)14-13(9-15)8-10(17-6-2)12(13,3)4/h10,15H,6,8-9H2,1-4H3,(H,14,16)/t10-,13-/m1/s1
InChIKeyNLSQCAOTSHHXIU-ZWNOBZJWSA-N
XLogP0.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]but-2-ynamide?
The IUPAC name of N-[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]but-2-ynamide (CID 166430899) is N-[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]but-2-ynamide.
What is the SMILES notation for N-[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]but-2-ynamide?
The canonical SMILES for N-[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]but-2-ynamide is CC#CC(=O)N[C@@]1(CO)C[C@@H](OCC)C1(C)C.
What is the InChIKey of N-[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]but-2-ynamide?
The InChIKey is NLSQCAOTSHHXIU-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-7-11(16)14-13(9-15)8-10(17-6-2)12(13,3)4/h10,15H,6,8-9H2,1-4H3,(H,14,16)/t10-,13-/m1/s1.
What are the key properties of N-[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]but-2-ynamide?
N-[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]but-2-ynamide has a molecular weight of 239.31 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]but-2-ynamide is sourced from PubChem (CID 166430899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).