3-(3,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide

C17H21F2NO3 — CID 133266659

IUPAC3-(3,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide
SMILESCOC[C@H]1[C@@H](NC(=O)CCc2ccc(F)c(F)c2)[C@H]2CCO[C@H]21
InChIInChI=1S/C17H21F2NO3/c1-22-9-12-16(11-6-7-23-17(11)12)20-15(21)5-3-10-2-4-13(18)14(19)8-10/h2,4,8,11-12,16-17H,3,5-7,9H2,1H3,(H,20,21)/t11-,12+,16+,17-/m1/s1
InChIKeyMAFAFEHRVBQJLJ-FCLUMBPUSA-N
MW325.36 g/mol
LogP2.06
Rot. Bonds6

About 3-(3,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide

3-(3,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide (PubChem CID 133266659) has the molecular formula C17H21F2NO3 and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide
PubChem CID133266659
Molecular FormulaC17H21F2NO3
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name3-(3,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide
SMILESCOC[C@H]1[C@@H](NC(=O)CCc2ccc(F)c(F)c2)[C@H]2CCO[C@H]21
InChIInChI=1S/C17H21F2NO3/c1-22-9-12-16(11-6-7-23-17(11)12)20-15(21)5-3-10-2-4-13(18)14(19)8-10/h2,4,8,11-12,16-17H,3,5-7,9H2,1H3,(H,20,21)/t11-,12+,16+,17-/m1/s1
InChIKeyMAFAFEHRVBQJLJ-FCLUMBPUSA-N
XLogP2.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide?
The IUPAC name of 3-(3,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide (CID 133266659) is 3-(3,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide.
What is the SMILES notation for 3-(3,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide?
The canonical SMILES for 3-(3,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide is COC[C@H]1[C@@H](NC(=O)CCc2ccc(F)c(F)c2)[C@H]2CCO[C@H]21.
What is the InChIKey of 3-(3,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide?
The InChIKey is MAFAFEHRVBQJLJ-FCLUMBPUSA-N. The full InChI is InChI=1S/C17H21F2NO3/c1-22-9-12-16(11-6-7-23-17(11)12)20-15(21)5-3-10-2-4-13(18)14(19)8-10/h2,4,8,11-12,16-17H,3,5-7,9H2,1H3,(H,20,21)/t11-,12+,16+,17-/m1/s1.
What are the key properties of 3-(3,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide?
3-(3,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide has a molecular weight of 325.36 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide is sourced from PubChem (CID 133266659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).