methyl 3-(4-chlorophenyl)-8-pentyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C20H28ClNO2 — CID 91118420

IUPACmethyl 3-(4-chlorophenyl)-8-pentyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCCCCN1C2CCC1C(C(=O)OC)C(c1ccc(Cl)cc1)C2
InChIInChI=1S/C20H28ClNO2/c1-3-4-5-12-22-16-10-11-18(22)19(20(23)24-2)17(13-16)14-6-8-15(21)9-7-14/h6-9,16-19H,3-5,10-13H2,1-2H3
InChIKeyGLDNCXZDMNFKQF-UHFFFAOYSA-N
MW349.90 g/mol
LogP4.64
Rot. Bonds6

About methyl 3-(4-chlorophenyl)-8-pentyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl 3-(4-chlorophenyl)-8-pentyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 91118420) has the molecular formula C20H28ClNO2 and a molecular weight of 349.90 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-8-pentyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-8-pentyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID91118420
Molecular FormulaC20H28ClNO2
Molecular Weight349.90 g/mol
Exact Mass349.18
IUPAC Namemethyl 3-(4-chlorophenyl)-8-pentyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCCCCN1C2CCC1C(C(=O)OC)C(c1ccc(Cl)cc1)C2
InChIInChI=1S/C20H28ClNO2/c1-3-4-5-12-22-16-10-11-18(22)19(20(23)24-2)17(13-16)14-6-8-15(21)9-7-14/h6-9,16-19H,3-5,10-13H2,1-2H3
InChIKeyGLDNCXZDMNFKQF-UHFFFAOYSA-N
XLogP4.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.90
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644015
methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-[(Z)-3-(125I)iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10366153
methyl 8-(3-fluoropropyl)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 18714484
methyl (2S)-8-(3-fluoropropyl)-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 59077215
methyl 3-(4-iodophenyl)-8-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 147211487
methyl (1S,2S,3S,5R)-3-(4-iodophenyl)-8-[(E)-3-iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10347132
methyl (3S,5R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 90893926
(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbohydrazide
CID 59919631
cyclopropyl (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71095069
methyl (1S,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 67781854
methyl (1R,2R,3R,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98094965
methyl (1R,2R,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11385480

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-8-pentyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 3-(4-chlorophenyl)-8-pentyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 91118420) is methyl 3-(4-chlorophenyl)-8-pentyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-8-pentyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-8-pentyl-8-azabicyclo[3.2.1]octane-2-carboxylate is CCCCCN1C2CCC1C(C(=O)OC)C(c1ccc(Cl)cc1)C2.
What is the InChIKey of methyl 3-(4-chlorophenyl)-8-pentyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is GLDNCXZDMNFKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO2/c1-3-4-5-12-22-16-10-11-18(22)19(20(23)24-2)17(13-16)14-6-8-15(21)9-7-14/h6-9,16-19H,3-5,10-13H2,1-2H3.
What are the key properties of methyl 3-(4-chlorophenyl)-8-pentyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl 3-(4-chlorophenyl)-8-pentyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 349.90 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-8-pentyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 91118420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).