[(3S,5R)-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid

C15H17F3N4O5 — CID 90279459

IUPAC[(3S,5R)-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid
SMILESO=C(O)N[C@H]1C[C@@H](C(F)(F)F)CN(c2c([N+](=O)[O-])c[n+]([O-])c3c2CCC3)C1
InChIInChI=1S/C15H17F3N4O5/c16-15(17,18)8-4-9(19-14(23)24)6-20(5-8)13-10-2-1-3-11(10)21(25)7-12(13)22(26)27/h7-9,19H,1-6H2,(H,23,24)/t8-,9+/m1/s1
InChIKeyJCFVOPYYKKBYKE-BDAKNGLRSA-N
MW390.32 g/mol
LogP1.74
Rot. Bonds3

About [(3S,5R)-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid

[(3S,5R)-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid (PubChem CID 90279459) has the molecular formula C15H17F3N4O5 and a molecular weight of 390.32 g/mol. Its IUPAC name is [(3S,5R)-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,5R)-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid
PubChem CID90279459
Molecular FormulaC15H17F3N4O5
Molecular Weight390.32 g/mol
Exact Mass390.12
IUPAC Name[(3S,5R)-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid
SMILESO=C(O)N[C@H]1C[C@@H](C(F)(F)F)CN(c2c([N+](=O)[O-])c[n+]([O-])c3c2CCC3)C1
InChIInChI=1S/C15H17F3N4O5/c16-15(17,18)8-4-9(19-14(23)24)6-20(5-8)13-10-2-1-3-11(10)21(25)7-12(13)22(26)27/h7-9,19H,1-6H2,(H,23,24)/t8-,9+/m1/s1
InChIKeyJCFVOPYYKKBYKE-BDAKNGLRSA-N
XLogP1.74
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid?
The IUPAC name of [(3S,5R)-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid (CID 90279459) is [(3S,5R)-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S,5R)-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3S,5R)-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid is O=C(O)N[C@H]1C[C@@H](C(F)(F)F)CN(c2c([N+](=O)[O-])c[n+]([O-])c3c2CCC3)C1.
What is the InChIKey of [(3S,5R)-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid?
The InChIKey is JCFVOPYYKKBYKE-BDAKNGLRSA-N. The full InChI is InChI=1S/C15H17F3N4O5/c16-15(17,18)8-4-9(19-14(23)24)6-20(5-8)13-10-2-1-3-11(10)21(25)7-12(13)22(26)27/h7-9,19H,1-6H2,(H,23,24)/t8-,9+/m1/s1.
What are the key properties of [(3S,5R)-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid?
[(3S,5R)-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid has a molecular weight of 390.32 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid is sourced from PubChem (CID 90279459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).