(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenoxy)butanamide

C18H18FNO4 — CID 7443270

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenoxy)butanamide
SMILESCC[C@H](Oc1ccccc1F)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18FNO4/c1-2-14(24-15-6-4-3-5-13(15)19)18(21)20-10-12-7-8-16-17(9-12)23-11-22-16/h3-9,14H,2,10-11H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyUWQAFBOHCXLYML-AWEZNQCLSA-N
MW331.34 g/mol
LogP3.03
Rot. Bonds6

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenoxy)butanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenoxy)butanamide (PubChem CID 7443270) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenoxy)butanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenoxy)butanamide
PubChem CID7443270
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenoxy)butanamide
SMILESCC[C@H](Oc1ccccc1F)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18FNO4/c1-2-14(24-15-6-4-3-5-13(15)19)18(21)20-10-12-7-8-16-17(9-12)23-11-22-16/h3-9,14H,2,10-11H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyUWQAFBOHCXLYML-AWEZNQCLSA-N
XLogP3.03
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenoxy)butanamide
CID 132760630
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-chlorophenoxy)butanamide
CID 43907223
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3-dimethylphenoxy)butanamide
CID 28564509
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-fluorophenoxy)ethylamino]propanamide
CID 51565515
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenoxy)butanamide
CID 43904877
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethylphenoxy)butanamide
CID 92676118
(2S)-2-(2-fluorophenoxy)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 99132312
N-(1,3-benzodioxol-5-ylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 133184927
(2S)-2-(2-fluorophenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015253
(2S)-2-(2-fluorophenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015582
2-(1,3-benzodioxol-5-yloxy)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 45148354
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenoxy)butanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenoxy)butanamide (CID 7443270) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenoxy)butanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenoxy)butanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenoxy)butanamide is CC[C@H](Oc1ccccc1F)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenoxy)butanamide?
The InChIKey is UWQAFBOHCXLYML-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18FNO4/c1-2-14(24-15-6-4-3-5-13(15)19)18(21)20-10-12-7-8-16-17(9-12)23-11-22-16/h3-9,14H,2,10-11H2,1H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenoxy)butanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenoxy)butanamide has a molecular weight of 331.34 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenoxy)butanamide is sourced from PubChem (CID 7443270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).