3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

C13H14N2O4 — CID 79029576

IUPAC3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2ccccc21)N1CC[C@H](O)C1
InChIInChI=1S/C13H14N2O4/c16-9-5-6-14(7-9)12(17)8-15-10-3-1-2-4-11(10)19-13(15)18/h1-4,9,16H,5-8H2/t9-/m0/s1
InChIKeyNFPYYKOZOKIREO-VIFPVBQESA-N
MW262.26 g/mol
LogP0.19
Rot. Bonds2

About 3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 79029576) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
PubChem CID79029576
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2ccccc21)N1CC[C@H](O)C1
InChIInChI=1S/C13H14N2O4/c16-9-5-6-14(7-9)12(17)8-15-10-3-1-2-4-11(10)19-13(15)18/h1-4,9,16H,5-8H2/t9-/m0/s1
InChIKeyNFPYYKOZOKIREO-VIFPVBQESA-N
XLogP0.19
TPSA75.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 2093488
3-[(3R)-1-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 100727385
3-[2-oxo-2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 71786887
3-[2-[(3R)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 124951963
3-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 121191958
3-[2-[2-(4-fluorophenyl)morpholin-4-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 46579431
3-[2-oxo-2-[(2R)-2-pyridin-4-ylmorpholin-4-yl]ethyl]-1,3-benzoxazol-2-one
CID 124990788
3-cyclopropyl-1-[1-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 126852915
3-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 35609884
3-[2-[(2R)-2-(3,5-dichlorophenyl)morpholin-4-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 97106602
3-[2-oxo-2-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 125023822
3-[2-[(3R)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 124954995

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (CID 79029576) is 3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is O=C(Cn1c(=O)oc2ccccc21)N1CC[C@H](O)C1.
What is the InChIKey of 3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The InChIKey is NFPYYKOZOKIREO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14N2O4/c16-9-5-6-14(7-9)12(17)8-15-10-3-1-2-4-11(10)19-13(15)18/h1-4,9,16H,5-8H2/t9-/m0/s1.
What are the key properties of 3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 262.26 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 79029576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).