2-cyano-N-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]acetamide

C12H20N2O3 — CID 99834450

IUPAC2-cyano-N-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]acetamide
SMILESCCO[C@H]1C[C@](O)(CNC(=O)CC#N)C1(C)C
InChIInChI=1S/C12H20N2O3/c1-4-17-9-7-12(16,11(9,2)3)8-14-10(15)5-6-13/h9,16H,4-5,7-8H2,1-3H3,(H,14,15)/t9-,12-/m0/s1
InChIKeyPIQXHKUSKRZROR-CABZTGNLSA-N
MW240.30 g/mol
LogP0.58
Rot. Bonds5

About 2-cyano-N-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]acetamide

2-cyano-N-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]acetamide (PubChem CID 99834450) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-cyano-N-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]acetamide
PubChem CID99834450
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name2-cyano-N-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]acetamide
SMILESCCO[C@H]1C[C@](O)(CNC(=O)CC#N)C1(C)C
InChIInChI=1S/C12H20N2O3/c1-4-17-9-7-12(16,11(9,2)3)8-14-10(15)5-6-13/h9,16H,4-5,7-8H2,1-3H3,(H,14,15)/t9-,12-/m0/s1
InChIKeyPIQXHKUSKRZROR-CABZTGNLSA-N
XLogP0.58
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]acetamide?
The IUPAC name of 2-cyano-N-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]acetamide (CID 99834450) is 2-cyano-N-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]acetamide.
What is the SMILES notation for 2-cyano-N-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]acetamide?
The canonical SMILES for 2-cyano-N-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]acetamide is CCO[C@H]1C[C@](O)(CNC(=O)CC#N)C1(C)C.
What is the InChIKey of 2-cyano-N-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]acetamide?
The InChIKey is PIQXHKUSKRZROR-CABZTGNLSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-4-17-9-7-12(16,11(9,2)3)8-14-10(15)5-6-13/h9,16H,4-5,7-8H2,1-3H3,(H,14,15)/t9-,12-/m0/s1.
What are the key properties of 2-cyano-N-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]acetamide?
2-cyano-N-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]acetamide has a molecular weight of 240.30 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[[(1R,3S)-3-ethoxy-1-hydroxy-2,2-dimethylcyclobutyl]methyl]acetamide is sourced from PubChem (CID 99834450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).