cyclobutyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C20H27NO3 — CID 44588021

IUPACcyclobutyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OC2CCC2)N3C)cc1
InChIInChI=1S/C20H27NO3/c1-21-14-8-11-18(21)19(20(22)24-16-4-3-5-16)17(12-14)13-6-9-15(23-2)10-7-13/h6-7,9-10,14,16-19H,3-5,8,11-12H2,1-2H3/t14-,17-,18-,19+/m1/s1
InChIKeyILRZXOSZGBRKKE-AXUOBQJMSA-N
MW329.44 g/mol
LogP3.36
Rot. Bonds4

About cyclobutyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

cyclobutyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 44588021) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is cyclobutyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namecyclobutyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID44588021
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Namecyclobutyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OC2CCC2)N3C)cc1
InChIInChI=1S/C20H27NO3/c1-21-14-8-11-18(21)19(20(22)24-16-4-3-5-16)17(12-14)13-6-9-15(23-2)10-7-13/h6-7,9-10,14,16-19H,3-5,8,11-12H2,1-2H3/t14-,17-,18-,19+/m1/s1
InChIKeyILRZXOSZGBRKKE-AXUOBQJMSA-N
XLogP3.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of cyclobutyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 44588021) is cyclobutyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for cyclobutyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for cyclobutyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OC2CCC2)N3C)cc1.
What is the InChIKey of cyclobutyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is ILRZXOSZGBRKKE-AXUOBQJMSA-N. The full InChI is InChI=1S/C20H27NO3/c1-21-14-8-11-18(21)19(20(22)24-16-4-3-5-16)17(12-14)13-6-9-15(23-2)10-7-13/h6-7,9-10,14,16-19H,3-5,8,11-12H2,1-2H3/t14-,17-,18-,19+/m1/s1.
What are the key properties of cyclobutyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
cyclobutyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 44588021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).