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

C13H21N3O3 — CID 110197502

IUPAC[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1CC[C@H](CO)[C@H](N(C)C)C1
InChIInChI=1S/C13H21N3O3/c1-9-12(19-8-14-9)13(18)16-5-4-10(7-17)11(6-16)15(2)3/h8,10-11,17H,4-7H2,1-3H3/t10-,11-/m1/s1
InChIKeyCGTJUTNXXMRHCO-GHMZBOCLSA-N
MW267.33 g/mol
LogP0.37
Rot. Bonds3

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

[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (PubChem CID 110197502) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
PubChem CID110197502
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1CC[C@H](CO)[C@H](N(C)C)C1
InChIInChI=1S/C13H21N3O3/c1-9-12(19-8-14-9)13(18)16-5-4-10(7-17)11(6-16)15(2)3/h8,10-11,17H,4-7H2,1-3H3/t10-,11-/m1/s1
InChIKeyCGTJUTNXXMRHCO-GHMZBOCLSA-N
XLogP0.37
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (CID 110197502) is [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is Cc1ncoc1C(=O)N1CC[C@H](CO)[C@H](N(C)C)C1.
What is the InChIKey of [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The InChIKey is CGTJUTNXXMRHCO-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-9-12(19-8-14-9)13(18)16-5-4-10(7-17)11(6-16)15(2)3/h8,10-11,17H,4-7H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone has a molecular weight of 267.33 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 110197502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).