(1S,4S)-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide

C17H18FNO3 — CID 98086182

IUPAC(1S,4S)-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@H]2CC[C@@]1(C(=O)NCc1ccc(F)cc1)C(=O)C2=O
InChIInChI=1S/C17H18FNO3/c1-16(2)12-7-8-17(16,14(21)13(12)20)15(22)19-9-10-3-5-11(18)6-4-10/h3-6,12H,7-9H2,1-2H3,(H,19,22)/t12-,17+/m1/s1
InChIKeyRCPAVDBASIFGAJ-PXAZEXFGSA-N
MW303.33 g/mol
LogP2.02
Rot. Bonds3

About (1S,4S)-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide

(1S,4S)-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 98086182) has the molecular formula C17H18FNO3 and a molecular weight of 303.33 g/mol. Its IUPAC name is (1S,4S)-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,4S)-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID98086182
Molecular FormulaC17H18FNO3
Molecular Weight303.33 g/mol
Exact Mass303.13
IUPAC Name(1S,4S)-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@H]2CC[C@@]1(C(=O)NCc1ccc(F)cc1)C(=O)C2=O
InChIInChI=1S/C17H18FNO3/c1-16(2)12-7-8-17(16,14(21)13(12)20)15(22)19-9-10-3-5-11(18)6-4-10/h3-6,12H,7-9H2,1-2H3,(H,19,22)/t12-,17+/m1/s1
InChIKeyRCPAVDBASIFGAJ-PXAZEXFGSA-N
XLogP2.02
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,4S)-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide (CID 98086182) is (1S,4S)-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,4S)-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,4S)-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@@H]2CC[C@@]1(C(=O)NCc1ccc(F)cc1)C(=O)C2=O.
What is the InChIKey of (1S,4S)-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is RCPAVDBASIFGAJ-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H18FNO3/c1-16(2)12-7-8-17(16,14(21)13(12)20)15(22)19-9-10-3-5-11(18)6-4-10/h3-6,12H,7-9H2,1-2H3,(H,19,22)/t12-,17+/m1/s1.
What are the key properties of (1S,4S)-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
(1S,4S)-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 303.33 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 98086182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).