[(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone

C12H19N3O3 — CID 155550671

IUPAC[(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
SMILESCc1cc(C(=O)N2C[C@@H](CO)[C@H](N(C)C)C2)on1
InChIInChI=1S/C12H19N3O3/c1-8-4-11(18-13-8)12(17)15-5-9(7-16)10(6-15)14(2)3/h4,9-10,16H,5-7H2,1-3H3/t9-,10+/m0/s1
InChIKeyAFEDRRBODJOHBL-VHSXEESVSA-N
MW253.30 g/mol
LogP-0.02
Rot. Bonds3

About [(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone

[(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone (PubChem CID 155550671) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is [(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
PubChem CID155550671
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name[(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
SMILESCc1cc(C(=O)N2C[C@@H](CO)[C@H](N(C)C)C2)on1
InChIInChI=1S/C12H19N3O3/c1-8-4-11(18-13-8)12(17)15-5-9(7-16)10(6-15)14(2)3/h4,9-10,16H,5-7H2,1-3H3/t9-,10+/m0/s1
InChIKeyAFEDRRBODJOHBL-VHSXEESVSA-N
XLogP-0.02
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The IUPAC name of [(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone (CID 155550671) is [(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The canonical SMILES for [(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone is Cc1cc(C(=O)N2C[C@@H](CO)[C@H](N(C)C)C2)on1.
What is the InChIKey of [(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The InChIKey is AFEDRRBODJOHBL-VHSXEESVSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-8-4-11(18-13-8)12(17)15-5-9(7-16)10(6-15)14(2)3/h4,9-10,16H,5-7H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of [(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
[(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone has a molecular weight of 253.30 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 155550671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).