methyl (2S)-8-(3-fluoropropyl)-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C18H24FNO2 — CID 59077215

IUPACmethyl (2S)-8-(3-fluoropropyl)-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C(c2ccccc2)CC2CCC1N2CCCF
InChIInChI=1S/C18H24FNO2/c1-22-18(21)17-15(13-6-3-2-4-7-13)12-14-8-9-16(17)20(14)11-5-10-19/h2-4,6-7,14-17H,5,8-12H2,1H3/t14?,15?,16?,17-/m0/s1
InChIKeyYSEXUMJWUQLQRW-GZUIOVLMSA-N
MW305.39 g/mol
LogP3.16
Rot. Bonds5

About methyl (2S)-8-(3-fluoropropyl)-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (2S)-8-(3-fluoropropyl)-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 59077215) has the molecular formula C18H24FNO2 and a molecular weight of 305.39 g/mol. Its IUPAC name is methyl (2S)-8-(3-fluoropropyl)-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-8-(3-fluoropropyl)-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID59077215
Molecular FormulaC18H24FNO2
Molecular Weight305.39 g/mol
Exact Mass305.18
IUPAC Namemethyl (2S)-8-(3-fluoropropyl)-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C(c2ccccc2)CC2CCC1N2CCCF
InChIInChI=1S/C18H24FNO2/c1-22-18(21)17-15(13-6-3-2-4-7-13)12-14-8-9-16(17)20(14)11-5-10-19/h2-4,6-7,14-17H,5,8-12H2,1H3/t14?,15?,16?,17-/m0/s1
InChIKeyYSEXUMJWUQLQRW-GZUIOVLMSA-N
XLogP3.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 8-(3-fluoropropyl)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 18714484
methyl 3-(4-chlorophenyl)-8-pentyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 91118420
methyl 3-(4-iodophenyl)-8-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 147211487
2,3-dihydroxybutanedioic acid;methyl (1R,2S,3S,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 21124918
methyl (1R,3S)-8-methyl-3-[4-(3-phenylpropyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71717275
methyl 8-methyl-3-[4-(2-phenylethyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22896928
methyl 9-methyl-3-phenyl-9-azabicyclo[3.3.1]nonane-2-carboxylate
CID 18756318
methyl 8-[(E)-4-(18F)fluorobut-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 133065450
methyl (3S,5R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 90893926
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 3-(azidomethyl)-8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 123594788

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-8-(3-fluoropropyl)-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2S)-8-(3-fluoropropyl)-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 59077215) is methyl (2S)-8-(3-fluoropropyl)-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2S)-8-(3-fluoropropyl)-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2S)-8-(3-fluoropropyl)-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@H]1C(c2ccccc2)CC2CCC1N2CCCF.
What is the InChIKey of methyl (2S)-8-(3-fluoropropyl)-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is YSEXUMJWUQLQRW-GZUIOVLMSA-N. The full InChI is InChI=1S/C18H24FNO2/c1-22-18(21)17-15(13-6-3-2-4-7-13)12-14-8-9-16(17)20(14)11-5-10-19/h2-4,6-7,14-17H,5,8-12H2,1H3/t14?,15?,16?,17-/m0/s1.
What are the key properties of methyl (2S)-8-(3-fluoropropyl)-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (2S)-8-(3-fluoropropyl)-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 305.39 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-8-(3-fluoropropyl)-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 59077215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).