N-[[3-(2-hydroxyethyl)oxetan-3-yl]methyl]-2,3-dimethylbut-2-enamide

C12H21NO3 — CID 123171798

IUPACN-[[3-(2-hydroxyethyl)oxetan-3-yl]methyl]-2,3-dimethylbut-2-enamide
SMILESCC(C)=C(C)C(=O)NCC1(CCO)COC1
InChIInChI=1S/C12H21NO3/c1-9(2)10(3)11(15)13-6-12(4-5-14)7-16-8-12/h14H,4-8H2,1-3H3,(H,13,15)
InChIKeyJWDMHYGIOWXJKR-UHFFFAOYSA-N
MW227.30 g/mol
LogP0.86
Rot. Bonds5

About N-[[3-(2-hydroxyethyl)oxetan-3-yl]methyl]-2,3-dimethylbut-2-enamide

N-[[3-(2-hydroxyethyl)oxetan-3-yl]methyl]-2,3-dimethylbut-2-enamide (PubChem CID 123171798) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is N-[[3-(2-hydroxyethyl)oxetan-3-yl]methyl]-2,3-dimethylbut-2-enamide.

Molecular Properties

Compound NameN-[[3-(2-hydroxyethyl)oxetan-3-yl]methyl]-2,3-dimethylbut-2-enamide
PubChem CID123171798
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC NameN-[[3-(2-hydroxyethyl)oxetan-3-yl]methyl]-2,3-dimethylbut-2-enamide
SMILESCC(C)=C(C)C(=O)NCC1(CCO)COC1
InChIInChI=1S/C12H21NO3/c1-9(2)10(3)11(15)13-6-12(4-5-14)7-16-8-12/h14H,4-8H2,1-3H3,(H,13,15)
InChIKeyJWDMHYGIOWXJKR-UHFFFAOYSA-N
XLogP0.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-hydroxybutyl)-2,3-dimethylbut-2-enamide
CID 176894503
2-(azetidin-3-ylidene)-N-(4-hydroxy-2,2-dimethylbutyl)propanamide
CID 106147919
2-(azetidin-3-ylidene)-N-[2-ethyl-2-(hydroxymethyl)butyl]propanamide
CID 106255464
2-(azetidin-3-ylidene)-N-(4-hydroxybutyl)propanamide
CID 106842171
2-(azetidin-3-ylidene)-N-(4-methoxy-2,2-dimethylbutyl)propanamide
CID 114125125
2-(azetidin-3-ylidene)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide
CID 114756668
2-(azetidin-3-ylidene)-N-(4-hydroxy-2-methylbutyl)propanamide
CID 116678289
2-(azetidin-3-ylidene)-N-(3-hydroxy-2,2-dimethylpropyl)propanamide
CID 116678631
2-(azetidin-3-ylidene)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]propanamide
CID 116678659

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-hydroxyethyl)oxetan-3-yl]methyl]-2,3-dimethylbut-2-enamide?
The IUPAC name of N-[[3-(2-hydroxyethyl)oxetan-3-yl]methyl]-2,3-dimethylbut-2-enamide (CID 123171798) is N-[[3-(2-hydroxyethyl)oxetan-3-yl]methyl]-2,3-dimethylbut-2-enamide.
What is the SMILES notation for N-[[3-(2-hydroxyethyl)oxetan-3-yl]methyl]-2,3-dimethylbut-2-enamide?
The canonical SMILES for N-[[3-(2-hydroxyethyl)oxetan-3-yl]methyl]-2,3-dimethylbut-2-enamide is CC(C)=C(C)C(=O)NCC1(CCO)COC1.
What is the InChIKey of N-[[3-(2-hydroxyethyl)oxetan-3-yl]methyl]-2,3-dimethylbut-2-enamide?
The InChIKey is JWDMHYGIOWXJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(2)10(3)11(15)13-6-12(4-5-14)7-16-8-12/h14H,4-8H2,1-3H3,(H,13,15).
What are the key properties of N-[[3-(2-hydroxyethyl)oxetan-3-yl]methyl]-2,3-dimethylbut-2-enamide?
N-[[3-(2-hydroxyethyl)oxetan-3-yl]methyl]-2,3-dimethylbut-2-enamide has a molecular weight of 227.30 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-hydroxyethyl)oxetan-3-yl]methyl]-2,3-dimethylbut-2-enamide is sourced from PubChem (CID 123171798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).