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

C15H17F3N4O4 — CID 90279291

IUPAC[(3R,5S)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-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-])cnc3c2CCC3)C1
InChIInChI=1S/C15H17F3N4O4/c16-15(17,18)8-4-9(20-14(23)24)7-21(6-8)13-10-2-1-3-11(10)19-5-12(13)22(25)26/h5,8-9,20H,1-4,6-7H2,(H,23,24)/t8-,9+/m0/s1
InChIKeyJDZLWIFZDJZDPZ-DTWKUNHWSA-N
MW374.32 g/mol
LogP2.50
Rot. Bonds3

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

[(3R,5S)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid (PubChem CID 90279291) has the molecular formula C15H17F3N4O4 and a molecular weight of 374.32 g/mol. Its IUPAC name is [(3R,5S)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,5S)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid
PubChem CID90279291
Molecular FormulaC15H17F3N4O4
Molecular Weight374.32 g/mol
Exact Mass374.12
IUPAC Name[(3R,5S)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-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-])cnc3c2CCC3)C1
InChIInChI=1S/C15H17F3N4O4/c16-15(17,18)8-4-9(20-14(23)24)7-21(6-8)13-10-2-1-3-11(10)19-5-12(13)22(25)26/h5,8-9,20H,1-4,6-7H2,(H,23,24)/t8-,9+/m0/s1
InChIKeyJDZLWIFZDJZDPZ-DTWKUNHWSA-N
XLogP2.50
TPSA108.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid?
The IUPAC name of [(3R,5S)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid (CID 90279291) is [(3R,5S)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R,5S)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3R,5S)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-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-])cnc3c2CCC3)C1.
What is the InChIKey of [(3R,5S)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid?
The InChIKey is JDZLWIFZDJZDPZ-DTWKUNHWSA-N. The full InChI is InChI=1S/C15H17F3N4O4/c16-15(17,18)8-4-9(20-14(23)24)7-21(6-8)13-10-2-1-3-11(10)19-5-12(13)22(25)26/h5,8-9,20H,1-4,6-7H2,(H,23,24)/t8-,9+/m0/s1.
What are the key properties of [(3R,5S)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid?
[(3R,5S)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid has a molecular weight of 374.32 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid is sourced from PubChem (CID 90279291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).