(1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C15H17FINO2 — CID 10981991

IUPAC(1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H](c2ccc(I)cc2)[C@@H]2CC[C@H]1N2CCF
InChIInChI=1S/C15H17FINO2/c16-7-8-18-11-5-6-12(18)14(15(19)20)13(11)9-1-3-10(17)4-2-9/h1-4,11-14H,5-8H2,(H,19,20)/t11-,12+,13-,14+/m0/s1
InChIKeyQMTINSKISIKVEM-RFQIPJPRSA-N
MW389.21 g/mol
LogP2.89
Rot. Bonds4

About (1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 10981991) has the molecular formula C15H17FINO2 and a molecular weight of 389.21 g/mol. Its IUPAC name is (1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID10981991
Molecular FormulaC15H17FINO2
Molecular Weight389.21 g/mol
Exact Mass389.03
IUPAC Name(1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H](c2ccc(I)cc2)[C@@H]2CC[C@H]1N2CCF
InChIInChI=1S/C15H17FINO2/c16-7-8-18-11-5-6-12(18)14(15(19)20)13(11)9-1-3-10(17)4-2-9/h1-4,11-14H,5-8H2,(H,19,20)/t11-,12+,13-,14+/m0/s1
InChIKeyQMTINSKISIKVEM-RFQIPJPRSA-N
XLogP2.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 10981991) is (1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@H]1[C@@H](c2ccc(I)cc2)[C@@H]2CC[C@H]1N2CCF.
What is the InChIKey of (1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is QMTINSKISIKVEM-RFQIPJPRSA-N. The full InChI is InChI=1S/C15H17FINO2/c16-7-8-18-11-5-6-12(18)14(15(19)20)13(11)9-1-3-10(17)4-2-9/h1-4,11-14H,5-8H2,(H,19,20)/t11-,12+,13-,14+/m0/s1.
What are the key properties of (1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 389.21 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S)-7-(2-fluoroethyl)-3-(4-iodophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 10981991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).