6-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one

C14H16N2O4 — CID 103726952

IUPAC6-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESCC1(O)CCN(C(=O)c2ccc3c(c2)NC(=O)CO3)C1
InChIInChI=1S/C14H16N2O4/c1-14(19)4-5-16(8-14)13(18)9-2-3-11-10(6-9)15-12(17)7-20-11/h2-3,6,19H,4-5,7-8H2,1H3,(H,15,17)
InChIKeyBNNVUKZQLVDVAH-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.61
Rot. Bonds1

About 6-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one

6-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 103726952) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 6-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
PubChem CID103726952
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name6-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESCC1(O)CCN(C(=O)c2ccc3c(c2)NC(=O)CO3)C1
InChIInChI=1S/C14H16N2O4/c1-14(19)4-5-16(8-14)13(18)9-2-3-11-10(6-9)15-12(17)7-20-11/h2-3,6,19H,4-5,7-8H2,1H3,(H,15,17)
InChIKeyBNNVUKZQLVDVAH-UHFFFAOYSA-N
XLogP0.61
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-acetylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110763765
6-(4-oxopiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 96669404
methyl 4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808781
6-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110806276
6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110801782
6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110805801
(3,3-dimethyl-2H-1-benzofuran-5-yl)-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methanone
CID 164629598
6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110809923
3-fluoro-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidine-3-carboxylic acid
CID 119259391
2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 75433522
2-tert-butyl-1'-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-one
CID 44519836
4-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-1H-pyridin-2-one
CID 103766238

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one (CID 103726952) is 6-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one is CC1(O)CCN(C(=O)c2ccc3c(c2)NC(=O)CO3)C1.
What is the InChIKey of 6-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is BNNVUKZQLVDVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-14(19)4-5-16(8-14)13(18)9-2-3-11-10(6-9)15-12(17)7-20-11/h2-3,6,19H,4-5,7-8H2,1H3,(H,15,17).
What are the key properties of 6-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
6-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 276.29 g/mol, XLogP of 0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 103726952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).