methyl (3S,5R)-3-(3-iodo-4-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C17H22INO2 — CID 59919717

IUPACmethyl (3S,5R)-3-(3-iodo-4-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(C)c(I)c1)N2C
InChIInChI=1S/C17H22INO2/c1-10-4-5-11(8-14(10)18)13-9-12-6-7-15(19(12)2)16(13)17(20)21-3/h4-5,8,12-13,15-16H,6-7,9H2,1-3H3/t12-,13-,15?,16?/m1/s1
InChIKeyZILVUMKQTCCDKV-KCNJBTMXSA-N
MW399.27 g/mol
LogP3.34
Rot. Bonds2

About methyl (3S,5R)-3-(3-iodo-4-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (3S,5R)-3-(3-iodo-4-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 59919717) has the molecular formula C17H22INO2 and a molecular weight of 399.27 g/mol. Its IUPAC name is methyl (3S,5R)-3-(3-iodo-4-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5R)-3-(3-iodo-4-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID59919717
Molecular FormulaC17H22INO2
Molecular Weight399.27 g/mol
Exact Mass399.07
IUPAC Namemethyl (3S,5R)-3-(3-iodo-4-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(C)c(I)c1)N2C
InChIInChI=1S/C17H22INO2/c1-10-4-5-11(8-14(10)18)13-9-12-6-7-15(19(12)2)16(13)17(20)21-3/h4-5,8,12-13,15-16H,6-7,9H2,1-3H3/t12-,13-,15?,16?/m1/s1
InChIKeyZILVUMKQTCCDKV-KCNJBTMXSA-N
XLogP3.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 53.34
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 (1R,2S,3S,5S)-3-(3,4-diiodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 11387256
methyl (1R,2S,3S,5S)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;dihydrochloride
CID 86748390
methyl (1R,2S,3S,5S)-3-(3-iodo-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 25178360
methyl (1R,2R,3S,5S)-3-(3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10249467
methyl (1S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10244732
methyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 91995540
8-O-tert-butyl 2-O-methyl 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 21339696
methyl (2S,5R)-8-methyl-3-(3-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 59919798
methyl (1R,2R,3R,5S)-8-methyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 101064732
methyl (1S,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 67781854
methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644015
methyl (1S,2S,3S,5S)-3-(4-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 165339397

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R)-3-(3-iodo-4-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (3S,5R)-3-(3-iodo-4-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 59919717) is methyl (3S,5R)-3-(3-iodo-4-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (3S,5R)-3-(3-iodo-4-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (3S,5R)-3-(3-iodo-4-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(C)c(I)c1)N2C.
What is the InChIKey of methyl (3S,5R)-3-(3-iodo-4-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is ZILVUMKQTCCDKV-KCNJBTMXSA-N. The full InChI is InChI=1S/C17H22INO2/c1-10-4-5-11(8-14(10)18)13-9-12-6-7-15(19(12)2)16(13)17(20)21-3/h4-5,8,12-13,15-16H,6-7,9H2,1-3H3/t12-,13-,15?,16?/m1/s1.
What are the key properties of methyl (3S,5R)-3-(3-iodo-4-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (3S,5R)-3-(3-iodo-4-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 399.27 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R)-3-(3-iodo-4-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 59919717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).