(5S)-6-[[2-(4-fluorophenyl)-6-methoxycarbonyl-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

C19H17FN2O5 — CID 175957885

IUPAC(5S)-6-[[2-(4-fluorophenyl)-6-methoxycarbonyl-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCOC(=O)c1cc(OC2C3CN(C(=O)O)C[C@H]32)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H17FN2O5/c1-26-18(23)16-7-12(6-15(21-16)10-2-4-11(20)5-3-10)27-17-13-8-22(19(24)25)9-14(13)17/h2-7,13-14,17H,8-9H2,1H3,(H,24,25)/t13-,14?,17?/m1/s1
InChIKeyGUVRXQDHZVTPIF-TUBUQKNSSA-N
MW372.35 g/mol
LogP2.66
Rot. Bonds4

About (5S)-6-[[2-(4-fluorophenyl)-6-methoxycarbonyl-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

(5S)-6-[[2-(4-fluorophenyl)-6-methoxycarbonyl-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 175957885) has the molecular formula C19H17FN2O5 and a molecular weight of 372.35 g/mol. Its IUPAC name is (5S)-6-[[2-(4-fluorophenyl)-6-methoxycarbonyl-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(5S)-6-[[2-(4-fluorophenyl)-6-methoxycarbonyl-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID175957885
Molecular FormulaC19H17FN2O5
Molecular Weight372.35 g/mol
Exact Mass372.11
IUPAC Name(5S)-6-[[2-(4-fluorophenyl)-6-methoxycarbonyl-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCOC(=O)c1cc(OC2C3CN(C(=O)O)C[C@H]32)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H17FN2O5/c1-26-18(23)16-7-12(6-15(21-16)10-2-4-11(20)5-3-10)27-17-13-8-22(19(24)25)9-14(13)17/h2-7,13-14,17H,8-9H2,1H3,(H,24,25)/t13-,14?,17?/m1/s1
InChIKeyGUVRXQDHZVTPIF-TUBUQKNSSA-N
XLogP2.66
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-6-[[2-(4-fluorophenyl)-6-methoxycarbonyl-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (5S)-6-[[2-(4-fluorophenyl)-6-methoxycarbonyl-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 175957885) is (5S)-6-[[2-(4-fluorophenyl)-6-methoxycarbonyl-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (5S)-6-[[2-(4-fluorophenyl)-6-methoxycarbonyl-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (5S)-6-[[2-(4-fluorophenyl)-6-methoxycarbonyl-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is COC(=O)c1cc(OC2C3CN(C(=O)O)C[C@H]32)cc(-c2ccc(F)cc2)n1.
What is the InChIKey of (5S)-6-[[2-(4-fluorophenyl)-6-methoxycarbonyl-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is GUVRXQDHZVTPIF-TUBUQKNSSA-N. The full InChI is InChI=1S/C19H17FN2O5/c1-26-18(23)16-7-12(6-15(21-16)10-2-4-11(20)5-3-10)27-17-13-8-22(19(24)25)9-14(13)17/h2-7,13-14,17H,8-9H2,1H3,(H,24,25)/t13-,14?,17?/m1/s1.
What are the key properties of (5S)-6-[[2-(4-fluorophenyl)-6-methoxycarbonyl-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(5S)-6-[[2-(4-fluorophenyl)-6-methoxycarbonyl-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 372.35 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-[[2-(4-fluorophenyl)-6-methoxycarbonyl-4-pyridinyl]oxy]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 175957885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).