methyl (3S,5R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C18H21FINO2 — CID 90893926

IUPACmethyl (3S,5R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(F)cc1)N2CC=CI
InChIInChI=1S/C18H21FINO2/c1-23-18(22)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)21(14)10-2-9-20/h2-6,9,14-17H,7-8,10-11H2,1H3/t14-,15-,16?,17?/m1/s1
InChIKeyGTQLIPQFXVKRKJ-NUWOQIAWSA-N
MW429.27 g/mol
LogP3.88
Rot. Bonds4

About methyl (3S,5R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (3S,5R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 90893926) has the molecular formula C18H21FINO2 and a molecular weight of 429.27 g/mol. Its IUPAC name is methyl (3S,5R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID90893926
Molecular FormulaC18H21FINO2
Molecular Weight429.27 g/mol
Exact Mass429.06
IUPAC Namemethyl (3S,5R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(F)cc1)N2CC=CI
InChIInChI=1S/C18H21FINO2/c1-23-18(22)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)21(14)10-2-9-20/h2-6,9,14-17H,7-8,10-11H2,1H3/t14-,15-,16?,17?/m1/s1
InChIKeyGTQLIPQFXVKRKJ-NUWOQIAWSA-N
XLogP3.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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 8-[(E)-4-(18F)fluorobut-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 133065450
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 (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
(1R,2S,3S,5S)-8-(3-iodoprop-2-enyl)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 57357926
(1R,2R,3R,5S)-8-[(E)-3-iodoprop-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid;hydrochloride
CID 169444575
methyl 3-(4-fluorophenyl)-8-[2-[(Z,6S,7S)-7-hydroxydodec-3-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 118032814
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 (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

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (3S,5R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 90893926) is methyl (3S,5R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (3S,5R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (3S,5R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(F)cc1)N2CC=CI.
What is the InChIKey of methyl (3S,5R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is GTQLIPQFXVKRKJ-NUWOQIAWSA-N. The full InChI is InChI=1S/C18H21FINO2/c1-23-18(22)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)21(14)10-2-9-20/h2-6,9,14-17H,7-8,10-11H2,1H3/t14-,15-,16?,17?/m1/s1.
What are the key properties of methyl (3S,5R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (3S,5R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 429.27 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 90893926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).