methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-[(Z)-3-(125I)iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

C18H21ClINO2 — CID 10366153

IUPACmethyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-[(Z)-3-(125I)iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C/C=C\[125I]
InChIInChI=1S/C18H21ClINO2/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/b9-2-/t14-,15+,16+,17-/m0/s1/i20-2
InChIKeyNHXMCNVSIJECMD-NWFFOOTDSA-N
MW443.73 g/mol
LogP4.40
Rot. Bonds4

About methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-[(Z)-3-(125I)iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-[(Z)-3-(125I)iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 10366153) has the molecular formula C18H21ClINO2 and a molecular weight of 443.73 g/mol. Its IUPAC name is methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-[(Z)-3-(125I)iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-[(Z)-3-(125I)iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID10366153
Molecular FormulaC18H21ClINO2
Molecular Weight443.73 g/mol
Exact Mass443.03
IUPAC Namemethyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-[(Z)-3-(125I)iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C/C=C\[125I]
InChIInChI=1S/C18H21ClINO2/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/b9-2-/t14-,15+,16+,17-/m0/s1/i20-2
InChIKeyNHXMCNVSIJECMD-NWFFOOTDSA-N
XLogP4.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.73
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-[(Z)-3-(125I)iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of 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) is methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-[(Z)-3-(125I)iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-[(Z)-3-(125I)iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-[(Z)-3-(125I)iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C/C=C\[125I].
What is the InChIKey of methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-[(Z)-3-(125I)iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is NHXMCNVSIJECMD-NWFFOOTDSA-N. The full InChI is InChI=1S/C18H21ClINO2/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/b9-2-/t14-,15+,16+,17-/m0/s1/i20-2.
What are the key properties of methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-[(Z)-3-(125I)iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-[(Z)-3-(125I)iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 443.73 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-[(Z)-3-(125I)iodoprop-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 10366153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).