3-(1-adamantyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]but-2-enamide

C19H29NO3 — CID 110209471

IUPAC3-(1-adamantyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]but-2-enamide
SMILESCC(=CC(=O)NCC1(CO)COC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H29NO3/c1-13(2-17(22)20-9-18(10-21)11-23-12-18)19-6-14-3-15(7-19)5-16(4-14)8-19/h2,14-16,21H,3-12H2,1H3,(H,20,22)
InChIKeyJRGURHKZESOWOG-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.27
Rot. Bonds5

About 3-(1-adamantyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]but-2-enamide

3-(1-adamantyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]but-2-enamide (PubChem CID 110209471) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-(1-adamantyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]but-2-enamide.

Molecular Properties

Compound Name3-(1-adamantyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]but-2-enamide
PubChem CID110209471
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Name3-(1-adamantyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]but-2-enamide
SMILESCC(=CC(=O)NCC1(CO)COC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H29NO3/c1-13(2-17(22)20-9-18(10-21)11-23-12-18)19-6-14-3-15(7-19)5-16(4-14)8-19/h2,14-16,21H,3-12H2,1H3,(H,20,22)
InChIKeyJRGURHKZESOWOG-UHFFFAOYSA-N
XLogP2.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.27
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

3-(1-adamantyl)-N-[(4-hydroxyoxan-4-yl)methyl]but-2-enamide
CID 111486196
(E)-3-(1-adamantyl)-N-[2-(2-methylpropanoylamino)ethyl]but-2-enamide
CID 97435278
(Z)-3-(1-adamantyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]but-2-enamide
CID 98786738
3-(1-adamantyl)-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]but-2-enamide
CID 103599344
N-[[1-(hydroxymethyl)cyclopentyl]methyl]adamantane-1-carboxamide
CID 110642345
[3-[(cyclobutylmethylamino)methyl]oxetan-3-yl]methanol
CID 115249008
3-(1-adamantyl)-4-hydroxy-2-methylbut-2-enoic acid
CID 68549790
(Z)-3-(1-adamantyl)-N-(1-methylpyrazol-3-yl)but-2-enamide
CID 51126115
acetic acid;adamantane-1-carboxylic acid
CID 67530595
N-[1-(hydroxymethyl)cyclopentyl]adamantane-1-carboxamide
CID 62518725
(Z)-3-(1-adamantyl)-N-(1-cyanopropan-2-yl)-N-methylbut-2-enamide
CID 56523444
[3-[(cyclopentylmethylamino)methyl]oxetan-3-yl]methanol
CID 115249002

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]but-2-enamide?
The IUPAC name of 3-(1-adamantyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]but-2-enamide (CID 110209471) is 3-(1-adamantyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]but-2-enamide.
What is the SMILES notation for 3-(1-adamantyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]but-2-enamide?
The canonical SMILES for 3-(1-adamantyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]but-2-enamide is CC(=CC(=O)NCC1(CO)COC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]but-2-enamide?
The InChIKey is JRGURHKZESOWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-13(2-17(22)20-9-18(10-21)11-23-12-18)19-6-14-3-15(7-19)5-16(4-14)8-19/h2,14-16,21H,3-12H2,1H3,(H,20,22).
What are the key properties of 3-(1-adamantyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]but-2-enamide?
3-(1-adamantyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]but-2-enamide has a molecular weight of 319.45 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]but-2-enamide is sourced from PubChem (CID 110209471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).