6-(4-chlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid

C16H18ClNO3 — CID 134121631

IUPAC6-(4-chlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC1CC(C)C2C(C(=O)O)C1C(=O)N2c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO3/c1-8-7-9(2)14-13(16(20)21)12(8)15(19)18(14)11-5-3-10(17)4-6-11/h3-6,8-9,12-14H,7H2,1-2H3,(H,20,21)
InChIKeyMHSKTHXBNLCWDT-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.05
Rot. Bonds2

About 6-(4-chlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid

6-(4-chlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 134121631) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID134121631
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name6-(4-chlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC1CC(C)C2C(C(=O)O)C1C(=O)N2c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO3/c1-8-7-9(2)14-13(16(20)21)12(8)15(19)18(14)11-5-3-10(17)4-6-11/h3-6,8-9,12-14H,7H2,1-2H3,(H,20,21)
InChIKeyMHSKTHXBNLCWDT-UHFFFAOYSA-N
XLogP3.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-(4-chlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Related Compounds

(2S,4S)-1-(4-chlorophenyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 139835169
6-(4-chlorophenyl)-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 171984832
(3S)-4-acetyl-1-(4-chlorophenyl)-3-methylpiperazin-2-one
CID 93288984
2,4-dimethyl-6-oxo-1-(4-propan-2-ylphenyl)piperidine-3-carboxylic acid
CID 62302716
4-[[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122003178
(2S)-1-(4-chlorophenyl)piperidine-2-carboxylic acid
CID 58564077
(2R,3S)-1-(4-chlorophenyl)-2-methylpyrrolidine-3-carboxylic acid
CID 96591785
carbonochloridic acid;1-chloro-4-(2-methylcyclobutyl)benzene
CID 88785384
ethyl 6-(4-chlorophenyl)-2-methyl-7-oxo-4-phenyl-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylate
CID 134126023
(5S)-3-(4-chlorophenyl)-5-methyl-1-phenylimidazolidine-2,4-dione
CID 154708544
3-(4-chlorophenyl)-4-methyl-1,3-oxazolidin-2-one
CID 14268537
4-benzoyl-1-(4-chlorophenyl)-3-methylpiperazin-2-one
CID 24716215

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 6-(4-chlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 134121631) is 6-(4-chlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 6-(4-chlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 6-(4-chlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid is CC1CC(C)C2C(C(=O)O)C1C(=O)N2c1ccc(Cl)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is MHSKTHXBNLCWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-8-7-9(2)14-13(16(20)21)12(8)15(19)18(14)11-5-3-10(17)4-6-11/h3-6,8-9,12-14H,7H2,1-2H3,(H,20,21).
What are the key properties of 6-(4-chlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid?
6-(4-chlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 307.78 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 134121631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).