methyl 3-(4-chlorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate

C17H20ClNO4 — CID 171989640

IUPACmethyl 3-(4-chlorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1(OC(=O)c2ccc(Cl)cc2)CC2CCC(C1)N2C
InChIInChI=1S/C17H20ClNO4/c1-19-13-7-8-14(19)10-17(9-13,16(21)22-2)23-15(20)11-3-5-12(18)6-4-11/h3-6,13-14H,7-10H2,1-2H3
InChIKeyJDBFIGNGMCBBNV-UHFFFAOYSA-N
MW337.80 g/mol
LogP2.67
Rot. Bonds3

About methyl 3-(4-chlorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate

methyl 3-(4-chlorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 171989640) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is methyl 3-(4-chlorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chlorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID171989640
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC Namemethyl 3-(4-chlorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1(OC(=O)c2ccc(Cl)cc2)CC2CCC(C1)N2C
InChIInChI=1S/C17H20ClNO4/c1-19-13-7-8-14(19)10-17(9-13,16(21)22-2)23-15(20)11-3-5-12(18)6-4-11/h3-6,13-14H,7-10H2,1-2H3
InChIKeyJDBFIGNGMCBBNV-UHFFFAOYSA-N
XLogP2.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-(4-chlorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

(1R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90704167
[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate
CID 6936122
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-chlorobenzoate;hydrochloride
CID 2861856
[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino] 4-chlorobenzoate
CID 727068
[[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]amino] 4-chlorobenzoate
CID 6928569
methyl (1S,5R)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 70100630
methyl 3-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 69106450
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-fluorobenzoate
CID 5147770
methyl 2-(4-chlorobenzoyl)oxirane-2-carboxylate
CID 11673153
cis-(1R,2R)-1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid
CID 146198441
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-dichlorobenzoate
CID 13293303

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl 3-(4-chlorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 171989640) is methyl 3-(4-chlorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl 3-(4-chlorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl 3-(4-chlorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate is COC(=O)C1(OC(=O)c2ccc(Cl)cc2)CC2CCC(C1)N2C.
What is the InChIKey of methyl 3-(4-chlorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is JDBFIGNGMCBBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO4/c1-19-13-7-8-14(19)10-17(9-13,16(21)22-2)23-15(20)11-3-5-12(18)6-4-11/h3-6,13-14H,7-10H2,1-2H3.
What are the key properties of methyl 3-(4-chlorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
methyl 3-(4-chlorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 337.80 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 171989640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).