(1R,2S,4R)-N-[(2S)-2-(3-fluorophenoxy)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C17H22FNO3 — CID 129378500

IUPAC(1R,2S,4R)-N-[(2S)-2-(3-fluorophenoxy)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC[C@@H](CNC(=O)[C@H]1C[C@H]2CC[C@H]1O2)Oc1cccc(F)c1
InChIInChI=1S/C17H22FNO3/c1-2-12(21-13-5-3-4-11(18)8-13)10-19-17(20)15-9-14-6-7-16(15)22-14/h3-5,8,12,14-16H,2,6-7,9-10H2,1H3,(H,19,20)/t12-,14+,15-,16+/m0/s1
InChIKeyCLHXISWRGDYCKP-DRPJVOAASA-N
MW307.36 g/mol
LogP2.67
Rot. Bonds6

About (1R,2S,4R)-N-[(2S)-2-(3-fluorophenoxy)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,4R)-N-[(2S)-2-(3-fluorophenoxy)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 129378500) has the molecular formula C17H22FNO3 and a molecular weight of 307.36 g/mol. Its IUPAC name is (1R,2S,4R)-N-[(2S)-2-(3-fluorophenoxy)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4R)-N-[(2S)-2-(3-fluorophenoxy)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID129378500
Molecular FormulaC17H22FNO3
Molecular Weight307.36 g/mol
Exact Mass307.16
IUPAC Name(1R,2S,4R)-N-[(2S)-2-(3-fluorophenoxy)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC[C@@H](CNC(=O)[C@H]1C[C@H]2CC[C@H]1O2)Oc1cccc(F)c1
InChIInChI=1S/C17H22FNO3/c1-2-12(21-13-5-3-4-11(18)8-13)10-19-17(20)15-9-14-6-7-16(15)22-14/h3-5,8,12,14-16H,2,6-7,9-10H2,1H3,(H,19,20)/t12-,14+,15-,16+/m0/s1
InChIKeyCLHXISWRGDYCKP-DRPJVOAASA-N
XLogP2.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,4R)-N-[(2S)-2-(3-fluorophenoxy)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

N-[2-(3-fluorophenoxy)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 71974055
(1R,2S,4R)-N-[(2R)-2-(3-fluorophenoxy)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 98774987
N-[2-(3-fluorophenoxy)butyl]piperidine-2-carboxamide
CID 119340615
1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475245
N-[2-(3-fluorophenoxy)butyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111974572
1-[2-(3-fluorophenoxy)butyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111970194
1-[2-(3-fluorophenoxy)butyl]-3-(1-hydroxybutan-2-yl)urea
CID 111974568
2-[2-(3-fluorophenoxy)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119186702
N-ethyl-2-(3-fluorophenoxy)butan-1-amine
CID 62459043
(2S,5R)-5-(aminomethyl)-N-[2-(3-fluorophenoxy)propyl]oxolane-2-carboxamide
CID 120795026
1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine
CID 111970146
N-[(2S)-2-(3-fluorophenoxy)butyl]-1-methylpyrazole-4-carboxamide
CID 97018596

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-N-[(2S)-2-(3-fluorophenoxy)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,4R)-N-[(2S)-2-(3-fluorophenoxy)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 129378500) is (1R,2S,4R)-N-[(2S)-2-(3-fluorophenoxy)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,4R)-N-[(2S)-2-(3-fluorophenoxy)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,4R)-N-[(2S)-2-(3-fluorophenoxy)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is CC[C@@H](CNC(=O)[C@H]1C[C@H]2CC[C@H]1O2)Oc1cccc(F)c1.
What is the InChIKey of (1R,2S,4R)-N-[(2S)-2-(3-fluorophenoxy)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is CLHXISWRGDYCKP-DRPJVOAASA-N. The full InChI is InChI=1S/C17H22FNO3/c1-2-12(21-13-5-3-4-11(18)8-13)10-19-17(20)15-9-14-6-7-16(15)22-14/h3-5,8,12,14-16H,2,6-7,9-10H2,1H3,(H,19,20)/t12-,14+,15-,16+/m0/s1.
What are the key properties of (1R,2S,4R)-N-[(2S)-2-(3-fluorophenoxy)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,4R)-N-[(2S)-2-(3-fluorophenoxy)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 307.36 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-N-[(2S)-2-(3-fluorophenoxy)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 129378500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).