(1S,5R)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C15H18FN3O5S — CID 162482212

IUPAC(1S,5R)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESNC/C(=C/F)COc1ccc(S(=O)(=O)N2C[C@@H]3C(C(=O)O)[C@@H]3C2)cn1
InChIInChI=1S/C15H18FN3O5S/c16-3-9(4-17)8-24-13-2-1-10(5-18-13)25(22,23)19-6-11-12(7-19)14(11)15(20)21/h1-3,5,11-12,14H,4,6-8,17H2,(H,20,21)/b9-3-/t11-,12+,14?
InChIKeyUPGBOMGJZIZOJB-LRLVJHPKSA-N
MW371.39 g/mol
LogP0.22
Rot. Bonds7

About (1S,5R)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

(1S,5R)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 162482212) has the molecular formula C15H18FN3O5S and a molecular weight of 371.39 g/mol. Its IUPAC name is (1S,5R)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID162482212
Molecular FormulaC15H18FN3O5S
Molecular Weight371.39 g/mol
Exact Mass371.10
IUPAC Name(1S,5R)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESNC/C(=C/F)COc1ccc(S(=O)(=O)N2C[C@@H]3C(C(=O)O)[C@@H]3C2)cn1
InChIInChI=1S/C15H18FN3O5S/c16-3-9(4-17)8-24-13-2-1-10(5-18-13)25(22,23)19-6-11-12(7-19)14(11)15(20)21/h1-3,5,11-12,14H,4,6-8,17H2,(H,20,21)/b9-3-/t11-,12+,14?
InChIKeyUPGBOMGJZIZOJB-LRLVJHPKSA-N
XLogP0.22
TPSA122.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,5R)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 162482212) is (1S,5R)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is NC/C(=C/F)COc1ccc(S(=O)(=O)N2C[C@@H]3C(C(=O)O)[C@@H]3C2)cn1.
What is the InChIKey of (1S,5R)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is UPGBOMGJZIZOJB-LRLVJHPKSA-N. The full InChI is InChI=1S/C15H18FN3O5S/c16-3-9(4-17)8-24-13-2-1-10(5-18-13)25(22,23)19-6-11-12(7-19)14(11)15(20)21/h1-3,5,11-12,14H,4,6-8,17H2,(H,20,21)/b9-3-/t11-,12+,14?.
What are the key properties of (1S,5R)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5R)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 371.39 g/mol, XLogP of 0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-pyridinyl]sulfonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 162482212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).