1-(3-hydroxypyrrolidin-1-yl)-3-methyl-2-(3-prop-1-en-2-yl-1,2-oxazol-5-yl)butan-1-one

C15H22N2O3 — CID 170581576

IUPAC1-(3-hydroxypyrrolidin-1-yl)-3-methyl-2-(3-prop-1-en-2-yl-1,2-oxazol-5-yl)butan-1-one
SMILESC=C(C)c1cc(C(C(=O)N2CCC(O)C2)C(C)C)on1
InChIInChI=1S/C15H22N2O3/c1-9(2)12-7-13(20-16-12)14(10(3)4)15(19)17-6-5-11(18)8-17/h7,10-11,14,18H,1,5-6,8H2,2-4H3
InChIKeyPHADNXNDCFHWJE-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.04
Rot. Bonds4

About 1-(3-hydroxypyrrolidin-1-yl)-3-methyl-2-(3-prop-1-en-2-yl-1,2-oxazol-5-yl)butan-1-one

1-(3-hydroxypyrrolidin-1-yl)-3-methyl-2-(3-prop-1-en-2-yl-1,2-oxazol-5-yl)butan-1-one (PubChem CID 170581576) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-(3-hydroxypyrrolidin-1-yl)-3-methyl-2-(3-prop-1-en-2-yl-1,2-oxazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-(3-hydroxypyrrolidin-1-yl)-3-methyl-2-(3-prop-1-en-2-yl-1,2-oxazol-5-yl)butan-1-one
PubChem CID170581576
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1-(3-hydroxypyrrolidin-1-yl)-3-methyl-2-(3-prop-1-en-2-yl-1,2-oxazol-5-yl)butan-1-one
SMILESC=C(C)c1cc(C(C(=O)N2CCC(O)C2)C(C)C)on1
InChIInChI=1S/C15H22N2O3/c1-9(2)12-7-13(20-16-12)14(10(3)4)15(19)17-6-5-11(18)8-17/h7,10-11,14,18H,1,5-6,8H2,2-4H3
InChIKeyPHADNXNDCFHWJE-UHFFFAOYSA-N
XLogP2.04
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one
CID 111781942
(4-ethynylphenyl)methoxy-methylazanide;1-(3-hydroxypyrrolidin-1-yl)-3-methyl-2-(3-propan-2-yl-1,2-oxazol-5-yl)butan-1-one;uranium
CID 167520591
(2S)-2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one
CID 89061522
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
CID 131007907
2-fluoro-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one
CID 130684881
(2R)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 86323735
(2R)-2-[3-[2-[4-[[4-(2-hydroxyphenyl)-8-prop-1-en-2-yl-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one
CID 177324295
1-[4-methyl-3-(1-propan-2-yl-2H-azet-3-yl)pent-1-en-2-yl]pyrrolidin-3-ol
CID 171103654
1-(3-hydroxypyrrolidin-1-yl)-2-methylprop-2-en-1-one
CID 91486972
(2R)-2-[3-[[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]methyl]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one
CID 166965976
1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 55267746
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 66262154

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-3-methyl-2-(3-prop-1-en-2-yl-1,2-oxazol-5-yl)butan-1-one?
The IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-3-methyl-2-(3-prop-1-en-2-yl-1,2-oxazol-5-yl)butan-1-one (CID 170581576) is 1-(3-hydroxypyrrolidin-1-yl)-3-methyl-2-(3-prop-1-en-2-yl-1,2-oxazol-5-yl)butan-1-one.
What is the SMILES notation for 1-(3-hydroxypyrrolidin-1-yl)-3-methyl-2-(3-prop-1-en-2-yl-1,2-oxazol-5-yl)butan-1-one?
The canonical SMILES for 1-(3-hydroxypyrrolidin-1-yl)-3-methyl-2-(3-prop-1-en-2-yl-1,2-oxazol-5-yl)butan-1-one is C=C(C)c1cc(C(C(=O)N2CCC(O)C2)C(C)C)on1.
What is the InChIKey of 1-(3-hydroxypyrrolidin-1-yl)-3-methyl-2-(3-prop-1-en-2-yl-1,2-oxazol-5-yl)butan-1-one?
The InChIKey is PHADNXNDCFHWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-9(2)12-7-13(20-16-12)14(10(3)4)15(19)17-6-5-11(18)8-17/h7,10-11,14,18H,1,5-6,8H2,2-4H3.
What are the key properties of 1-(3-hydroxypyrrolidin-1-yl)-3-methyl-2-(3-prop-1-en-2-yl-1,2-oxazol-5-yl)butan-1-one?
1-(3-hydroxypyrrolidin-1-yl)-3-methyl-2-(3-prop-1-en-2-yl-1,2-oxazol-5-yl)butan-1-one has a molecular weight of 278.35 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypyrrolidin-1-yl)-3-methyl-2-(3-prop-1-en-2-yl-1,2-oxazol-5-yl)butan-1-one is sourced from PubChem (CID 170581576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).