6-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one

C14H17FN2O3 — CID 167946137

IUPAC6-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CN3C[C@@H](F)C[C@H]3CO)cc2N1
InChIInChI=1S/C14H17FN2O3/c15-10-4-11(7-18)17(6-10)5-9-1-2-13-12(3-9)16-14(19)8-20-13/h1-3,10-11,18H,4-8H2,(H,16,19)/t10-,11-/m0/s1
InChIKeyWTHXSWSZSDNNNK-QWRGUYRKSA-N
MW280.30 g/mol
LogP0.92
Rot. Bonds3

About 6-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one

6-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 167946137) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 6-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID167946137
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name6-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CN3C[C@@H](F)C[C@H]3CO)cc2N1
InChIInChI=1S/C14H17FN2O3/c15-10-4-11(7-18)17(6-10)5-9-1-2-13-12(3-9)16-14(19)8-20-13/h1-3,10-11,18H,4-8H2,(H,16,19)/t10-,11-/m0/s1
InChIKeyWTHXSWSZSDNNNK-QWRGUYRKSA-N
XLogP0.92
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-(piperazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one;dihydrochloride
CID 22326733
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
CID 59743795
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazine-1-carboxylic acid
CID 66716813
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215
6-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]thiazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 131962086
6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one
CID 140510759
N-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride
CID 115194804
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetohydrazide
CID 19002730
6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,4-benzoxazin-3-one
CID 110390255
6-[2-(azetidin-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 115207809
6-[[(3S)-7-fluoro-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249561

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one (CID 167946137) is 6-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(CN3C[C@@H](F)C[C@H]3CO)cc2N1.
What is the InChIKey of 6-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is WTHXSWSZSDNNNK-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H17FN2O3/c15-10-4-11(7-18)17(6-10)5-9-1-2-13-12(3-9)16-14(19)8-20-13/h1-3,10-11,18H,4-8H2,(H,16,19)/t10-,11-/m0/s1.
What are the key properties of 6-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
6-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 280.30 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 167946137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).