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

C18H20FNO3 — CID 98085887

IUPAC(1R,4S)-N-[(4-fluorophenyl)methyl]-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@]2(C(=O)NCc3ccc(F)cc3)CC[C@]1(C)C(=O)C2=O
InChIInChI=1S/C18H20FNO3/c1-16(2)17(3)8-9-18(16,14(22)13(17)21)15(23)20-10-11-4-6-12(19)7-5-11/h4-7H,8-10H2,1-3H3,(H,20,23)/t17-,18-/m1/s1
InChIKeyDZULUWDRKKFMHB-QZTJIDSGSA-N
MW317.36 g/mol
LogP2.41
Rot. Bonds3

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

(1R,4S)-N-[(4-fluorophenyl)methyl]-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 98085887) has the molecular formula C18H20FNO3 and a molecular weight of 317.36 g/mol. Its IUPAC name is (1R,4S)-N-[(4-fluorophenyl)methyl]-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,4S)-N-[(4-fluorophenyl)methyl]-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID98085887
Molecular FormulaC18H20FNO3
Molecular Weight317.36 g/mol
Exact Mass317.14
IUPAC Name(1R,4S)-N-[(4-fluorophenyl)methyl]-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@]2(C(=O)NCc3ccc(F)cc3)CC[C@]1(C)C(=O)C2=O
InChIInChI=1S/C18H20FNO3/c1-16(2)17(3)8-9-18(16,14(22)13(17)21)15(23)20-10-11-4-6-12(19)7-5-11/h4-7H,8-10H2,1-3H3,(H,20,23)/t17-,18-/m1/s1
InChIKeyDZULUWDRKKFMHB-QZTJIDSGSA-N
XLogP2.41
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.41
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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Related Compounds

N-[(4-fluorophenyl)methyl]-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 18858625
(1S,4S)-N-[(4-fluorophenyl)methyl]-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 98086182
N-[(4-fluorophenyl)methyl]-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 18858651
ethyl 1-[(4-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
CID 44541628
(1R,4S)-4,7,7-trimethyl-2,3-dioxo-N'-phenylbicyclo[2.2.1]heptane-1-carbohydrazide
CID 98142894
1-(aminomethyl)-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80587002
1-[(4-fluorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62097119
(1S,4R)-N-(3,5-dimethylphenyl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 50904111
1-N'-tert-butyl-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975813
N-[(4-fluorophenyl)methyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 2972825
4,7,7-trimethyl-2,3-dioxo-N-[4-(trifluoromethoxy)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 5296584
1-carbamothioyl-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80592729

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-[(4-fluorophenyl)methyl]-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,4S)-N-[(4-fluorophenyl)methyl]-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide (CID 98085887) is (1R,4S)-N-[(4-fluorophenyl)methyl]-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,4S)-N-[(4-fluorophenyl)methyl]-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,4S)-N-[(4-fluorophenyl)methyl]-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@]2(C(=O)NCc3ccc(F)cc3)CC[C@]1(C)C(=O)C2=O.
What is the InChIKey of (1R,4S)-N-[(4-fluorophenyl)methyl]-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is DZULUWDRKKFMHB-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H20FNO3/c1-16(2)17(3)8-9-18(16,14(22)13(17)21)15(23)20-10-11-4-6-12(19)7-5-11/h4-7H,8-10H2,1-3H3,(H,20,23)/t17-,18-/m1/s1.
What are the key properties of (1R,4S)-N-[(4-fluorophenyl)methyl]-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
(1R,4S)-N-[(4-fluorophenyl)methyl]-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 317.36 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-[(4-fluorophenyl)methyl]-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 98085887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).