N-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-fluoro-2-methylpropanamide

C13H24FNO3 — CID 100697815

IUPACN-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-fluoro-2-methylpropanamide
SMILESCCO[C@H]1C[C@@](O)(CNC(=O)C(C)(C)F)C1(C)C
InChIInChI=1S/C13H24FNO3/c1-6-18-9-7-13(17,11(9,2)3)8-15-10(16)12(4,5)14/h9,17H,6-8H2,1-5H3,(H,15,16)/t9-,13+/m0/s1
InChIKeyNJGKJCQVLNEDJX-TVQRCGJNSA-N
MW261.34 g/mol
LogP1.42
Rot. Bonds5

About N-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-fluoro-2-methylpropanamide

N-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-fluoro-2-methylpropanamide (PubChem CID 100697815) has the molecular formula C13H24FNO3 and a molecular weight of 261.34 g/mol. Its IUPAC name is N-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-fluoro-2-methylpropanamide.

Molecular Properties

Compound NameN-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-fluoro-2-methylpropanamide
PubChem CID100697815
Molecular FormulaC13H24FNO3
Molecular Weight261.34 g/mol
Exact Mass261.17
IUPAC NameN-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-fluoro-2-methylpropanamide
SMILESCCO[C@H]1C[C@@](O)(CNC(=O)C(C)(C)F)C1(C)C
InChIInChI=1S/C13H24FNO3/c1-6-18-9-7-13(17,11(9,2)3)8-15-10(16)12(4,5)14/h9,17H,6-8H2,1-5H3,(H,15,16)/t9-,13+/m0/s1
InChIKeyNJGKJCQVLNEDJX-TVQRCGJNSA-N
XLogP1.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-fluoro-2-methylpropanamide?
The IUPAC name of N-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-fluoro-2-methylpropanamide (CID 100697815) is N-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-fluoro-2-methylpropanamide.
What is the SMILES notation for N-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-fluoro-2-methylpropanamide?
The canonical SMILES for N-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-fluoro-2-methylpropanamide is CCO[C@H]1C[C@@](O)(CNC(=O)C(C)(C)F)C1(C)C.
What is the InChIKey of N-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-fluoro-2-methylpropanamide?
The InChIKey is NJGKJCQVLNEDJX-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H24FNO3/c1-6-18-9-7-13(17,11(9,2)3)8-15-10(16)12(4,5)14/h9,17H,6-8H2,1-5H3,(H,15,16)/t9-,13+/m0/s1.
What are the key properties of N-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-fluoro-2-methylpropanamide?
N-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-fluoro-2-methylpropanamide has a molecular weight of 261.34 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]-2-fluoro-2-methylpropanamide is sourced from PubChem (CID 100697815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).