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

C16H21IN2O2 — CID 46877842

IUPACmethyl (2S,3S,5R)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(N)c(I)c1)N2C
InChIInChI=1S/C16H21IN2O2/c1-19-10-4-6-14(19)15(16(20)21-2)11(8-10)9-3-5-13(18)12(17)7-9/h3,5,7,10-11,14-15H,4,6,8,18H2,1-2H3/t10-,11-,14?,15+/m1/s1
InChIKeyMVPPCIDUAFXDAL-BOMXSZCTSA-N
MW400.26 g/mol
LogP2.61
Rot. Bonds2

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

methyl (2S,3S,5R)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 46877842) has the molecular formula C16H21IN2O2 and a molecular weight of 400.26 g/mol. Its IUPAC name is methyl (2S,3S,5R)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,5R)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID46877842
Molecular FormulaC16H21IN2O2
Molecular Weight400.26 g/mol
Exact Mass400.06
IUPAC Namemethyl (2S,3S,5R)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(N)c(I)c1)N2C
InChIInChI=1S/C16H21IN2O2/c1-19-10-4-6-14(19)15(16(20)21-2)11(8-10)9-3-5-13(18)12(17)7-9/h3,5,7,10-11,14-15H,4,6,8,18H2,1-2H3/t10-,11-,14?,15+/m1/s1
InChIKeyMVPPCIDUAFXDAL-BOMXSZCTSA-N
XLogP2.61
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 52.61
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 methyl (2S,3S,5R)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2S,3S,5R)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 46877842) is methyl (2S,3S,5R)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,5R)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,5R)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(N)c(I)c1)N2C.
What is the InChIKey of methyl (2S,3S,5R)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is MVPPCIDUAFXDAL-BOMXSZCTSA-N. The full InChI is InChI=1S/C16H21IN2O2/c1-19-10-4-6-14(19)15(16(20)21-2)11(8-10)9-3-5-13(18)12(17)7-9/h3,5,7,10-11,14-15H,4,6,8,18H2,1-2H3/t10-,11-,14?,15+/m1/s1.
What are the key properties of methyl (2S,3S,5R)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (2S,3S,5R)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 400.26 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,5R)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 46877842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).