N-[2-(3-aminooxetan-3-yl)acetyl]-4-fluoro-3-methylbenzamide

C13H15FN2O3 — CID 112533563

IUPACN-[2-(3-aminooxetan-3-yl)acetyl]-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)NC(=O)CC2(N)COC2)ccc1F
InChIInChI=1S/C13H15FN2O3/c1-8-4-9(2-3-10(8)14)12(18)16-11(17)5-13(15)6-19-7-13/h2-4H,5-7,15H2,1H3,(H,16,17,18)
InChIKeyUBBLXNBXZIGILQ-UHFFFAOYSA-N
MW266.27 g/mol
LogP0.51
Rot. Bonds3

About N-[2-(3-aminooxetan-3-yl)acetyl]-4-fluoro-3-methylbenzamide

N-[2-(3-aminooxetan-3-yl)acetyl]-4-fluoro-3-methylbenzamide (PubChem CID 112533563) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is N-[2-(3-aminooxetan-3-yl)acetyl]-4-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3-aminooxetan-3-yl)acetyl]-4-fluoro-3-methylbenzamide
PubChem CID112533563
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC NameN-[2-(3-aminooxetan-3-yl)acetyl]-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)NC(=O)CC2(N)COC2)ccc1F
InChIInChI=1S/C13H15FN2O3/c1-8-4-9(2-3-10(8)14)12(18)16-11(17)5-13(15)6-19-7-13/h2-4H,5-7,15H2,1H3,(H,16,17,18)
InChIKeyUBBLXNBXZIGILQ-UHFFFAOYSA-N
XLogP0.51
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminooxetan-3-yl)acetyl]-4-fluoro-3-methylbenzamide?
The IUPAC name of N-[2-(3-aminooxetan-3-yl)acetyl]-4-fluoro-3-methylbenzamide (CID 112533563) is N-[2-(3-aminooxetan-3-yl)acetyl]-4-fluoro-3-methylbenzamide.
What is the SMILES notation for N-[2-(3-aminooxetan-3-yl)acetyl]-4-fluoro-3-methylbenzamide?
The canonical SMILES for N-[2-(3-aminooxetan-3-yl)acetyl]-4-fluoro-3-methylbenzamide is Cc1cc(C(=O)NC(=O)CC2(N)COC2)ccc1F.
What is the InChIKey of N-[2-(3-aminooxetan-3-yl)acetyl]-4-fluoro-3-methylbenzamide?
The InChIKey is UBBLXNBXZIGILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-8-4-9(2-3-10(8)14)12(18)16-11(17)5-13(15)6-19-7-13/h2-4H,5-7,15H2,1H3,(H,16,17,18).
What are the key properties of N-[2-(3-aminooxetan-3-yl)acetyl]-4-fluoro-3-methylbenzamide?
N-[2-(3-aminooxetan-3-yl)acetyl]-4-fluoro-3-methylbenzamide has a molecular weight of 266.27 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminooxetan-3-yl)acetyl]-4-fluoro-3-methylbenzamide is sourced from PubChem (CID 112533563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).