3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]propan-1-one

C12H18ClN3O3 — CID 110107967

IUPAC3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCN(C)[C@@H]1CN(C(=O)CCc2cc(Cl)no2)C[C@H]1O
InChIInChI=1S/C12H18ClN3O3/c1-15(2)9-6-16(7-10(9)17)12(18)4-3-8-5-11(13)14-19-8/h5,9-10,17H,3-4,6-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyPBWZLELEWQBGTE-NXEZZACHSA-N
MW287.75 g/mol
LogP0.39
Rot. Bonds4

About 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]propan-1-one

3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]propan-1-one (PubChem CID 110107967) has the molecular formula C12H18ClN3O3 and a molecular weight of 287.75 g/mol. Its IUPAC name is 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]propan-1-one
PubChem CID110107967
Molecular FormulaC12H18ClN3O3
Molecular Weight287.75 g/mol
Exact Mass287.10
IUPAC Name3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCN(C)[C@@H]1CN(C(=O)CCc2cc(Cl)no2)C[C@H]1O
InChIInChI=1S/C12H18ClN3O3/c1-15(2)9-6-16(7-10(9)17)12(18)4-3-8-5-11(13)14-19-8/h5,9-10,17H,3-4,6-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyPBWZLELEWQBGTE-NXEZZACHSA-N
XLogP0.39
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]propan-1-one (CID 110107967) is 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]propan-1-one is CN(C)[C@@H]1CN(C(=O)CCc2cc(Cl)no2)C[C@H]1O.
What is the InChIKey of 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]propan-1-one?
The InChIKey is PBWZLELEWQBGTE-NXEZZACHSA-N. The full InChI is InChI=1S/C12H18ClN3O3/c1-15(2)9-6-16(7-10(9)17)12(18)4-3-8-5-11(13)14-19-8/h5,9-10,17H,3-4,6-7H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]propan-1-one?
3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]propan-1-one has a molecular weight of 287.75 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 110107967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).