3-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-1,3-benzoxazol-2-one

C16H20N2O4 — CID 30035276

IUPAC3-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
SMILESC[C@H]1CN(C(=O)CCCn2c(=O)oc3ccccc32)CCO1
InChIInChI=1S/C16H20N2O4/c1-12-11-17(9-10-21-12)15(19)7-4-8-18-13-5-2-3-6-14(13)22-16(18)20/h2-3,5-6,12H,4,7-11H2,1H3/t12-/m0/s1
InChIKeyFKFWCDDIOJXHNA-LBPRGKRZSA-N
MW304.35 g/mol
LogP1.62
Rot. Bonds4

About 3-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-1,3-benzoxazol-2-one

3-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-1,3-benzoxazol-2-one (PubChem CID 30035276) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
PubChem CID30035276
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name3-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
SMILESC[C@H]1CN(C(=O)CCCn2c(=O)oc3ccccc32)CCO1
InChIInChI=1S/C16H20N2O4/c1-12-11-17(9-10-21-12)15(19)7-4-8-18-13-5-2-3-6-14(13)22-16(18)20/h2-3,5-6,12H,4,7-11H2,1H3/t12-/m0/s1
InChIKeyFKFWCDDIOJXHNA-LBPRGKRZSA-N
XLogP1.62
TPSA64.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one
CID 7964146
2-[4-(2-methylmorpholin-4-yl)-4-oxobutyl]isoindole-1,3-dione
CID 46674460
3-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 95348365
3-[4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 9022789
3-[3-oxo-3-[2-(pyrimidin-2-yloxymethyl)morpholin-4-yl]propyl]-1,3-benzoxazol-2-one
CID 74225543
3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801664
3-[3-[4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 3860324
3-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 25473352
4-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 18110295
3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one
CID 18170258
3-[6-(2-methylmorpholin-4-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 46674519
[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 94870800

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-1,3-benzoxazol-2-one (CID 30035276) is 3-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-1,3-benzoxazol-2-one is C[C@H]1CN(C(=O)CCCn2c(=O)oc3ccccc32)CCO1.
What is the InChIKey of 3-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-1,3-benzoxazol-2-one?
The InChIKey is FKFWCDDIOJXHNA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-12-11-17(9-10-21-12)15(19)7-4-8-18-13-5-2-3-6-14(13)22-16(18)20/h2-3,5-6,12H,4,7-11H2,1H3/t12-/m0/s1.
What are the key properties of 3-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-1,3-benzoxazol-2-one?
3-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-1,3-benzoxazol-2-one has a molecular weight of 304.35 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 30035276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).