3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-N-methoxybicyclo[1.1.1]pentane-1-carboxamide

C15H15Cl2NO3 — CID 163425201

IUPAC3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-N-methoxybicyclo[1.1.1]pentane-1-carboxamide
SMILESCONC(=O)C12CC(CC(=O)c3ccc(Cl)c(Cl)c3)(C1)C2
InChIInChI=1S/C15H15Cl2NO3/c1-21-18-13(20)15-6-14(7-15,8-15)5-12(19)9-2-3-10(16)11(17)4-9/h2-4H,5-8H2,1H3,(H,18,20)
InChIKeyUBJXLDPZGFWTOT-UHFFFAOYSA-N
MW328.19 g/mol
LogP3.41
Rot. Bonds5

About 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-N-methoxybicyclo[1.1.1]pentane-1-carboxamide

3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-N-methoxybicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 163425201) has the molecular formula C15H15Cl2NO3 and a molecular weight of 328.19 g/mol. Its IUPAC name is 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-N-methoxybicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound Name3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-N-methoxybicyclo[1.1.1]pentane-1-carboxamide
PubChem CID163425201
Molecular FormulaC15H15Cl2NO3
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Name3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-N-methoxybicyclo[1.1.1]pentane-1-carboxamide
SMILESCONC(=O)C12CC(CC(=O)c3ccc(Cl)c(Cl)c3)(C1)C2
InChIInChI=1S/C15H15Cl2NO3/c1-21-18-13(20)15-6-14(7-15,8-15)5-12(19)9-2-3-10(16)11(17)4-9/h2-4H,5-8H2,1H3,(H,18,20)
InChIKeyUBJXLDPZGFWTOT-UHFFFAOYSA-N
XLogP3.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-acetyl-1-bicyclo[1.1.1]pentanyl)-1-(3,4-dichlorophenyl)ethanone
CID 163926312
2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]propanoic acid;1-(3,4-dichlorophenyl)-2-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)ethanone
CID 163543434
ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 2758176
2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)-2-methylpropanamide;2-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-methylpropanoic acid;4-fluoroaniline
CID 163519835
2-chloro-1-(3,4-dichlorophenyl)-N-methoxyprop-1-en-1-amine
CID 91162721
1-(3,4-dichlorophenyl)-4-methoxybutan-1-one
CID 65091899
methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate
CID 97293310
methyl (2R)-4-(3,4-dichlorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 20640802
5-(3,4-dichlorophenyl)-5-(methoxyamino)pent-4-enamide
CID 90976881
5-(3,4-dichlorophenyl)-5-(methoxyamino)pent-4-enoic acid
CID 91151521
1-(3,4-dichlorophenyl)-2-sulfanylethanone
CID 58957134
1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one
CID 24724011

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-N-methoxybicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-N-methoxybicyclo[1.1.1]pentane-1-carboxamide (CID 163425201) is 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-N-methoxybicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-N-methoxybicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-N-methoxybicyclo[1.1.1]pentane-1-carboxamide is CONC(=O)C12CC(CC(=O)c3ccc(Cl)c(Cl)c3)(C1)C2.
What is the InChIKey of 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-N-methoxybicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is UBJXLDPZGFWTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO3/c1-21-18-13(20)15-6-14(7-15,8-15)5-12(19)9-2-3-10(16)11(17)4-9/h2-4H,5-8H2,1H3,(H,18,20).
What are the key properties of 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-N-methoxybicyclo[1.1.1]pentane-1-carboxamide?
3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-N-methoxybicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 328.19 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-N-methoxybicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 163425201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).