(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide

C18H18FNO4 — CID 94010612

IUPAC(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide
SMILESC[C@@H](Oc1ccc(F)cc1)C(=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H18FNO4/c1-12(23-14-8-6-13(19)7-9-14)18(21)20-10-15-11-22-16-4-2-3-5-17(16)24-15/h2-9,12,15H,10-11H2,1H3,(H,20,21)/t12-,15-/m1/s1
InChIKeyMKTKYEPQESYSOV-IUODEOHRSA-N
MW331.34 g/mol
LogP2.55
Rot. Bonds5

About (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide

(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide (PubChem CID 94010612) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide.

Molecular Properties

Compound Name(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide
PubChem CID94010612
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide
SMILESC[C@@H](Oc1ccc(F)cc1)C(=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H18FNO4/c1-12(23-14-8-6-13(19)7-9-14)18(21)20-10-15-11-22-16-4-2-3-5-17(16)24-15/h2-9,12,15H,10-11H2,1H3,(H,20,21)/t12-,15-/m1/s1
InChIKeyMKTKYEPQESYSOV-IUODEOHRSA-N
XLogP2.55
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide with MolForge

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Related Compounds

(2S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide
CID 94010613
(2S)-2-(4-bromophenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 95245306
(2S)-2-(4-tert-butylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 100577812
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxyphenoxy)propanamide
CID 100581046
(2R)-2-(3-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 38450169
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 100580035
(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 51979757
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 133250505
(2R)-2-(4-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide
CID 100581333
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[1-(4-fluorophenyl)ethyl]-1-methylurea
CID 134042620
(2S)-2-(2,4-dichlorophenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7758495
(2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide
CID 41012966

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide?
The IUPAC name of (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide (CID 94010612) is (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide.
What is the SMILES notation for (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide?
The canonical SMILES for (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide is C[C@@H](Oc1ccc(F)cc1)C(=O)NC[C@@H]1COc2ccccc2O1.
What is the InChIKey of (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide?
The InChIKey is MKTKYEPQESYSOV-IUODEOHRSA-N. The full InChI is InChI=1S/C18H18FNO4/c1-12(23-14-8-6-13(19)7-9-14)18(21)20-10-15-11-22-16-4-2-3-5-17(16)24-15/h2-9,12,15H,10-11H2,1H3,(H,20,21)/t12-,15-/m1/s1.
What are the key properties of (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide?
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide has a molecular weight of 331.34 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-fluorophenoxy)propanamide is sourced from PubChem (CID 94010612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).