(111C)methyl (1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

C16H19FINO2 — CID 10938270

IUPAC(111C)methyl (1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILES[11CH3]OC(=O)[C@H]1[C@@H](c2ccc(I)cc2)[C@@H]2CC[C@H]1N2CCF
InChIInChI=1S/C16H19FINO2/c1-21-16(20)15-13-7-6-12(19(13)9-8-17)14(15)10-2-4-11(18)5-3-10/h2-5,12-15H,6-9H2,1H3/t12-,13+,14-,15+/m0/s1/i1-1
InChIKeyMJQZLGYKGZXSHY-XEXXQKLASA-N
MW402.24 g/mol
LogP2.98
Rot. Bonds4

About (111C)methyl (1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

(111C)methyl (1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 10938270) has the molecular formula C16H19FINO2 and a molecular weight of 402.24 g/mol. Its IUPAC name is (111C)methyl (1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(111C)methyl (1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID10938270
Molecular FormulaC16H19FINO2
Molecular Weight402.24 g/mol
Exact Mass402.06
IUPAC Name(111C)methyl (1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILES[11CH3]OC(=O)[C@H]1[C@@H](c2ccc(I)cc2)[C@@H]2CC[C@H]1N2CCF
InChIInChI=1S/C16H19FINO2/c1-21-16(20)15-13-7-6-12(19(13)9-8-17)14(15)10-2-4-11(18)5-3-10/h2-5,12-15H,6-9H2,1H3/t12-,13+,14-,15+/m0/s1/i1-1
InChIKeyMJQZLGYKGZXSHY-XEXXQKLASA-N
XLogP2.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 52.98
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 (111C)methyl (1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (111C)methyl (1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 10938270) is (111C)methyl (1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (111C)methyl (1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (111C)methyl (1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is [11CH3]OC(=O)[C@H]1[C@@H](c2ccc(I)cc2)[C@@H]2CC[C@H]1N2CCF.
What is the InChIKey of (111C)methyl (1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is MJQZLGYKGZXSHY-XEXXQKLASA-N. The full InChI is InChI=1S/C16H19FINO2/c1-21-16(20)15-13-7-6-12(19(13)9-8-17)14(15)10-2-4-11(18)5-3-10/h2-5,12-15H,6-9H2,1H3/t12-,13+,14-,15+/m0/s1/i1-1.
What are the key properties of (111C)methyl (1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
(111C)methyl (1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 402.24 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (111C)methyl (1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 10938270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).