(1R,2R,4R)-N-[(1R)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C18H24FNO2 — CID 124737311

IUPAC(1R,2R,4R)-N-[(1R)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(C)(C)[C@@H](NC(=O)[C@@H]1C[C@H]2CC[C@H]1O2)c1cccc(F)c1
InChIInChI=1S/C18H24FNO2/c1-18(2,3)16(11-5-4-6-12(19)9-11)20-17(21)14-10-13-7-8-15(14)22-13/h4-6,9,13-16H,7-8,10H2,1-3H3,(H,20,21)/t13-,14-,15-,16+/m1/s1
InChIKeyPQRZIIUDGKURFB-FPCVCCKLSA-N
MW305.39 g/mol
LogP3.60
Rot. Bonds3

About (1R,2R,4R)-N-[(1R)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,4R)-N-[(1R)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 124737311) has the molecular formula C18H24FNO2 and a molecular weight of 305.39 g/mol. Its IUPAC name is (1R,2R,4R)-N-[(1R)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-N-[(1R)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID124737311
Molecular FormulaC18H24FNO2
Molecular Weight305.39 g/mol
Exact Mass305.18
IUPAC Name(1R,2R,4R)-N-[(1R)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(C)(C)[C@@H](NC(=O)[C@@H]1C[C@H]2CC[C@H]1O2)c1cccc(F)c1
InChIInChI=1S/C18H24FNO2/c1-18(2,3)16(11-5-4-6-12(19)9-11)20-17(21)14-10-13-7-8-15(14)22-13/h4-6,9,13-16H,7-8,10H2,1-3H3,(H,20,21)/t13-,14-,15-,16+/m1/s1
InChIKeyPQRZIIUDGKURFB-FPCVCCKLSA-N
XLogP3.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-[(1R)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,4R)-N-[(1R)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 124737311) is (1R,2R,4R)-N-[(1R)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,4R)-N-[(1R)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,4R)-N-[(1R)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is CC(C)(C)[C@@H](NC(=O)[C@@H]1C[C@H]2CC[C@H]1O2)c1cccc(F)c1.
What is the InChIKey of (1R,2R,4R)-N-[(1R)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is PQRZIIUDGKURFB-FPCVCCKLSA-N. The full InChI is InChI=1S/C18H24FNO2/c1-18(2,3)16(11-5-4-6-12(19)9-11)20-17(21)14-10-13-7-8-15(14)22-13/h4-6,9,13-16H,7-8,10H2,1-3H3,(H,20,21)/t13-,14-,15-,16+/m1/s1.
What are the key properties of (1R,2R,4R)-N-[(1R)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,4R)-N-[(1R)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 305.39 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-N-[(1R)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 124737311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).