pentan-3-yl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C21H31NO2 — CID 22896690

IUPACpentan-3-yl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCC(CC)OC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C
InChIInChI=1S/C21H31NO2/c1-5-17(6-2)24-21(23)20-18(15-9-7-14(3)8-10-15)13-16-11-12-19(20)22(16)4/h7-10,16-20H,5-6,11-13H2,1-4H3
InChIKeySSMWNQCHCRSYNE-UHFFFAOYSA-N
MW329.48 g/mol
LogP4.29
Rot. Bonds5

About pentan-3-yl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

pentan-3-yl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 22896690) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is pentan-3-yl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namepentan-3-yl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID22896690
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Namepentan-3-yl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCC(CC)OC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C
InChIInChI=1S/C21H31NO2/c1-5-17(6-2)24-21(23)20-18(15-9-7-14(3)8-10-15)13-16-11-12-19(20)22(16)4/h7-10,16-20H,5-6,11-13H2,1-4H3
InChIKeySSMWNQCHCRSYNE-UHFFFAOYSA-N
XLogP4.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze pentan-3-yl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)-
CID 154417
Npc209773
CID 174174
((1S,5R)-8-Methyl-8-Azabicyclo(3.2.1)Octan-3-Yl) (2R)-3-Hydroxy-2-Phenylpropanoate
CID 637577
Ipratropium
CID 657309
Ioflupane I-123
CID 3086674
Win 35428
CID 105056
Ioflupane
CID 10048368
Atrovent Hfa
CID 3746
(8-Methyl-8-Azabicyclo(3.2.1)Octan-3-Yl) 3-Hydroxy-2-Phenylpropanoate
CID 3661
Methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-((2E)-3-iodo-2-propen-1-yl)-8-azabicyclo(3.2.1)octane-2-carboxylate
CID 6440180
Troparil
CID 170832
Iometopane
CID 108220

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of pentan-3-yl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 22896690) is pentan-3-yl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for pentan-3-yl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for pentan-3-yl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is CCC(CC)OC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C.
What is the InChIKey of pentan-3-yl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is SSMWNQCHCRSYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2/c1-5-17(6-2)24-21(23)20-18(15-9-7-14(3)8-10-15)13-16-11-12-19(20)22(16)4/h7-10,16-20H,5-6,11-13H2,1-4H3.
What are the key properties of pentan-3-yl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
pentan-3-yl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 329.48 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 22896690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).