3-acetylbicyclo[1.1.1]pentane-1-carbonyl chloride;3-acetyl-N-methoxy-N-methylbicyclo[1.1.1]pentane-1-carboxamide

C18H24ClNO5 — CID 158630656

IUPAC3-acetylbicyclo[1.1.1]pentane-1-carbonyl chloride;3-acetyl-N-methoxy-N-methylbicyclo[1.1.1]pentane-1-carboxamide
SMILESCC(=O)C12CC(C(=O)Cl)(C1)C2.CON(C)C(=O)C12CC(C(C)=O)(C1)C2
InChIInChI=1S/C10H15NO3.C8H9ClO2/c1-7(12)9-4-10(5-9,6-9)8(13)11(2)14-3;1-5(10)7-2-8(3-7,4-7)6(9)11/h4-6H2,1-3H3;2-4H2,1H3
InChIKeyHZDQGESTWVHDDO-UHFFFAOYSA-N
MW369.85 g/mol
LogP2.28
Rot. Bonds5

About 3-acetylbicyclo[1.1.1]pentane-1-carbonyl chloride;3-acetyl-N-methoxy-N-methylbicyclo[1.1.1]pentane-1-carboxamide

3-acetylbicyclo[1.1.1]pentane-1-carbonyl chloride;3-acetyl-N-methoxy-N-methylbicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 158630656) has the molecular formula C18H24ClNO5 and a molecular weight of 369.85 g/mol. Its IUPAC name is 3-acetylbicyclo[1.1.1]pentane-1-carbonyl chloride;3-acetyl-N-methoxy-N-methylbicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound Name3-acetylbicyclo[1.1.1]pentane-1-carbonyl chloride;3-acetyl-N-methoxy-N-methylbicyclo[1.1.1]pentane-1-carboxamide
PubChem CID158630656
Molecular FormulaC18H24ClNO5
Molecular Weight369.85 g/mol
Exact Mass369.13
IUPAC Name3-acetylbicyclo[1.1.1]pentane-1-carbonyl chloride;3-acetyl-N-methoxy-N-methylbicyclo[1.1.1]pentane-1-carboxamide
SMILESCC(=O)C12CC(C(=O)Cl)(C1)C2.CON(C)C(=O)C12CC(C(C)=O)(C1)C2
InChIInChI=1S/C10H15NO3.C8H9ClO2/c1-7(12)9-4-10(5-9,6-9)8(13)11(2)14-3;1-5(10)7-2-8(3-7,4-7)6(9)11/h4-6H2,1-3H3;2-4H2,1H3
InChIKeyHZDQGESTWVHDDO-UHFFFAOYSA-N
XLogP2.28
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)ethanone
CID 11159413
magnesium;N-(3-acetyl-1-bicyclo[1.1.1]pentanyl)-3-chlorobenzamide;carbanide;3-[(3-chlorobenzoyl)amino]-N-methoxy-N-methylbicyclo[1.1.1]pentane-1-carboxamide;bromide
CID 163615614
N-methoxy-N-methylbicyclo[2.2.2]octane-1-carboxamide
CID 130361058
N-methoxy-N,1-dimethylcycloprop-2-ene-1-carboxamide
CID 89246188
N-methoxy-N-methyl-1-azabicyclo[2.2.1]heptane-4-carboxamide
CID 15663618
1-amino-N-methoxy-N-methylcyclopropane-1-carboxamide
CID 65464735
7-acetyladamantane-1,3,5-tricarboxylic acid
CID 18323311
N-methoxy-N-methyl-1-methylsulfanylcyclopropane-1-carboxamide
CID 131206795
ethyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate
CID 130429896
N-methoxy-N,3-dimethylazetidine-3-carboxamide
CID 130808649
N-methoxy-N-methyl-1-azabicyclo[3.2.1]octane-5-carboxamide
CID 15663616
N-methoxy-N-methyl-4-phenylbicyclo[2.2.2]octane-1-carboxamide
CID 59379799

Frequently Asked Questions

What is the IUPAC name of 3-acetylbicyclo[1.1.1]pentane-1-carbonyl chloride;3-acetyl-N-methoxy-N-methylbicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of 3-acetylbicyclo[1.1.1]pentane-1-carbonyl chloride;3-acetyl-N-methoxy-N-methylbicyclo[1.1.1]pentane-1-carboxamide (CID 158630656) is 3-acetylbicyclo[1.1.1]pentane-1-carbonyl chloride;3-acetyl-N-methoxy-N-methylbicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for 3-acetylbicyclo[1.1.1]pentane-1-carbonyl chloride;3-acetyl-N-methoxy-N-methylbicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for 3-acetylbicyclo[1.1.1]pentane-1-carbonyl chloride;3-acetyl-N-methoxy-N-methylbicyclo[1.1.1]pentane-1-carboxamide is CC(=O)C12CC(C(=O)Cl)(C1)C2.CON(C)C(=O)C12CC(C(C)=O)(C1)C2.
What is the InChIKey of 3-acetylbicyclo[1.1.1]pentane-1-carbonyl chloride;3-acetyl-N-methoxy-N-methylbicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is HZDQGESTWVHDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3.C8H9ClO2/c1-7(12)9-4-10(5-9,6-9)8(13)11(2)14-3;1-5(10)7-2-8(3-7,4-7)6(9)11/h4-6H2,1-3H3;2-4H2,1H3.
What are the key properties of 3-acetylbicyclo[1.1.1]pentane-1-carbonyl chloride;3-acetyl-N-methoxy-N-methylbicyclo[1.1.1]pentane-1-carboxamide?
3-acetylbicyclo[1.1.1]pentane-1-carbonyl chloride;3-acetyl-N-methoxy-N-methylbicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 369.85 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylbicyclo[1.1.1]pentane-1-carbonyl chloride;3-acetyl-N-methoxy-N-methylbicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 158630656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).