(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate

C22H29Cl2NO2 — CID 23303180

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate
SMILESCC(c1ccc(Cl)cc1Cl)N1CCC1C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C22H29Cl2NO2/c1-13(16-6-5-15(23)12-17(16)24)25-10-8-18(25)20(26)27-19-11-14-7-9-22(19,4)21(14,2)3/h5-6,12-14,18-19H,7-11H2,1-4H3
InChIKeyYOEVRPUQRKCOIS-UHFFFAOYSA-N
MW410.39 g/mol
LogP5.89
Rot. Bonds4

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate (PubChem CID 23303180) has the molecular formula C22H29Cl2NO2 and a molecular weight of 410.39 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate
PubChem CID23303180
Molecular FormulaC22H29Cl2NO2
Molecular Weight410.39 g/mol
Exact Mass409.16
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate
SMILESCC(c1ccc(Cl)cc1Cl)N1CCC1C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C22H29Cl2NO2/c1-13(16-6-5-15(23)12-17(16)24)25-10-8-18(25)20(26)27-19-11-14-7-9-22(19,4)21(14,2)3/h5-6,12-14,18-19H,7-11H2,1-4H3
InChIKeyYOEVRPUQRKCOIS-UHFFFAOYSA-N
XLogP5.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.39
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-methylphenyl)ethyl]azetidine-2-carboxylate
CID 23303166
(5-Methyl-2-propan-2-ylcyclohexyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate
CID 23303194
(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 1-(1-phenylpropyl)azetidine-2-carboxylate
CID 23303207
(5-Methyl-2-propan-2-ylcyclohexyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate
CID 23303218
(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate
CID 23303234
Octyl 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate
CID 23303269
(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 1-(1-phenylethyl)azetidine-2-carboxylate
CID 54360211
(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 1-(4-chlorophenyl)-1-ethylazetidin-1-ium-2-carboxylate
CID 88306719
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 21783697
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 102063476

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate (CID 23303180) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate is CC(c1ccc(Cl)cc1Cl)N1CCC1C(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate?
The InChIKey is YOEVRPUQRKCOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2NO2/c1-13(16-6-5-15(23)12-17(16)24)25-10-8-18(25)20(26)27-19-11-14-7-9-22(19,4)21(14,2)3/h5-6,12-14,18-19H,7-11H2,1-4H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate has a molecular weight of 410.39 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate is sourced from PubChem (CID 23303180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).