2-(4-amino-3-iodophenyl)ethyl (3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C23H26ClIN2O2 — CID 59919683

IUPAC2-(4-amino-3-iodophenyl)ethyl (3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)C2C(=O)OCCc1ccc(N)c(I)c1
InChIInChI=1S/C23H26ClIN2O2/c1-27-17-7-9-21(27)22(18(13-17)15-3-5-16(24)6-4-15)23(28)29-11-10-14-2-8-20(26)19(25)12-14/h2-6,8,12,17-18,21-22H,7,9-11,13,26H2,1H3/t17-,18-,21?,22?/m1/s1
InChIKeyQFSPRCFKRIHDRH-NFAVZRQZSA-N
MW524.83 g/mol
LogP4.88
Rot. Bonds5

About 2-(4-amino-3-iodophenyl)ethyl (3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

2-(4-amino-3-iodophenyl)ethyl (3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 59919683) has the molecular formula C23H26ClIN2O2 and a molecular weight of 524.83 g/mol. Its IUPAC name is 2-(4-amino-3-iodophenyl)ethyl (3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name2-(4-amino-3-iodophenyl)ethyl (3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID59919683
Molecular FormulaC23H26ClIN2O2
Molecular Weight524.83 g/mol
Exact Mass524.07
IUPAC Name2-(4-amino-3-iodophenyl)ethyl (3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)C2C(=O)OCCc1ccc(N)c(I)c1
InChIInChI=1S/C23H26ClIN2O2/c1-27-17-7-9-21(27)22(18(13-17)15-3-5-16(24)6-4-15)23(28)29-11-10-14-2-8-20(26)19(25)12-14/h2-6,8,12,17-18,21-22H,7,9-11,13,26H2,1H3/t17-,18-,21?,22?/m1/s1
InChIKeyQFSPRCFKRIHDRH-NFAVZRQZSA-N
XLogP4.88
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.83
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-iodophenyl)ethyl (3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of 2-(4-amino-3-iodophenyl)ethyl (3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 59919683) is 2-(4-amino-3-iodophenyl)ethyl (3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for 2-(4-amino-3-iodophenyl)ethyl (3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for 2-(4-amino-3-iodophenyl)ethyl (3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)C2C(=O)OCCc1ccc(N)c(I)c1.
What is the InChIKey of 2-(4-amino-3-iodophenyl)ethyl (3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is QFSPRCFKRIHDRH-NFAVZRQZSA-N. The full InChI is InChI=1S/C23H26ClIN2O2/c1-27-17-7-9-21(27)22(18(13-17)15-3-5-16(24)6-4-15)23(28)29-11-10-14-2-8-20(26)19(25)12-14/h2-6,8,12,17-18,21-22H,7,9-11,13,26H2,1H3/t17-,18-,21?,22?/m1/s1.
What are the key properties of 2-(4-amino-3-iodophenyl)ethyl (3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
2-(4-amino-3-iodophenyl)ethyl (3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 524.83 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-iodophenyl)ethyl (3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 59919683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).