(4R,5R)-5-nitro-1-prop-2-enyl-4-(2,4,5-trifluorophenyl)piperidin-2-one

C14H13F3N2O3 — CID 45140501

IUPAC(4R,5R)-5-nitro-1-prop-2-enyl-4-(2,4,5-trifluorophenyl)piperidin-2-one
SMILESC=CCN1C[C@H]([N+](=O)[O-])[C@@H](c2cc(F)c(F)cc2F)CC1=O
InChIInChI=1S/C14H13F3N2O3/c1-2-3-18-7-13(19(21)22)9(5-14(18)20)8-4-11(16)12(17)6-10(8)15/h2,4,6,9,13H,1,3,5,7H2/t9-,13+/m1/s1
InChIKeyQPWVNNPAGSECEI-RNCFNFMXSA-N
MW314.26 g/mol
LogP2.25
Rot. Bonds4

About (4R,5R)-5-nitro-1-prop-2-enyl-4-(2,4,5-trifluorophenyl)piperidin-2-one

(4R,5R)-5-nitro-1-prop-2-enyl-4-(2,4,5-trifluorophenyl)piperidin-2-one (PubChem CID 45140501) has the molecular formula C14H13F3N2O3 and a molecular weight of 314.26 g/mol. Its IUPAC name is (4R,5R)-5-nitro-1-prop-2-enyl-4-(2,4,5-trifluorophenyl)piperidin-2-one.

Molecular Properties

Compound Name(4R,5R)-5-nitro-1-prop-2-enyl-4-(2,4,5-trifluorophenyl)piperidin-2-one
PubChem CID45140501
Molecular FormulaC14H13F3N2O3
Molecular Weight314.26 g/mol
Exact Mass314.09
IUPAC Name(4R,5R)-5-nitro-1-prop-2-enyl-4-(2,4,5-trifluorophenyl)piperidin-2-one
SMILESC=CCN1C[C@H]([N+](=O)[O-])[C@@H](c2cc(F)c(F)cc2F)CC1=O
InChIInChI=1S/C14H13F3N2O3/c1-2-3-18-7-13(19(21)22)9(5-14(18)20)8-4-11(16)12(17)6-10(8)15/h2,4,6,9,13H,1,3,5,7H2/t9-,13+/m1/s1
InChIKeyQPWVNNPAGSECEI-RNCFNFMXSA-N
XLogP2.25
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (4R,5R)-5-nitro-1-prop-2-enyl-4-(2,4,5-trifluorophenyl)piperidin-2-one?
The IUPAC name of (4R,5R)-5-nitro-1-prop-2-enyl-4-(2,4,5-trifluorophenyl)piperidin-2-one (CID 45140501) is (4R,5R)-5-nitro-1-prop-2-enyl-4-(2,4,5-trifluorophenyl)piperidin-2-one.
What is the SMILES notation for (4R,5R)-5-nitro-1-prop-2-enyl-4-(2,4,5-trifluorophenyl)piperidin-2-one?
The canonical SMILES for (4R,5R)-5-nitro-1-prop-2-enyl-4-(2,4,5-trifluorophenyl)piperidin-2-one is C=CCN1C[C@H]([N+](=O)[O-])[C@@H](c2cc(F)c(F)cc2F)CC1=O.
What is the InChIKey of (4R,5R)-5-nitro-1-prop-2-enyl-4-(2,4,5-trifluorophenyl)piperidin-2-one?
The InChIKey is QPWVNNPAGSECEI-RNCFNFMXSA-N. The full InChI is InChI=1S/C14H13F3N2O3/c1-2-3-18-7-13(19(21)22)9(5-14(18)20)8-4-11(16)12(17)6-10(8)15/h2,4,6,9,13H,1,3,5,7H2/t9-,13+/m1/s1.
What are the key properties of (4R,5R)-5-nitro-1-prop-2-enyl-4-(2,4,5-trifluorophenyl)piperidin-2-one?
(4R,5R)-5-nitro-1-prop-2-enyl-4-(2,4,5-trifluorophenyl)piperidin-2-one has a molecular weight of 314.26 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-nitro-1-prop-2-enyl-4-(2,4,5-trifluorophenyl)piperidin-2-one is sourced from PubChem (CID 45140501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).