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

C14H23N3O4 — CID 72879453

IUPAC[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1C[C@@H](CN(C)CCO)[C@@H](CO)C1
InChIInChI=1S/C14H23N3O4/c1-10-13(21-9-15-10)14(20)17-6-11(12(7-17)8-19)5-16(2)3-4-18/h9,11-12,18-19H,3-8H2,1-2H3/t11-,12-/m1/s1
InChIKeyWCUFEMUJVPAERW-VXGBXAGGSA-N
MW297.36 g/mol
LogP-0.41
Rot. Bonds6

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

[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (PubChem CID 72879453) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
PubChem CID72879453
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1C[C@@H](CN(C)CCO)[C@@H](CO)C1
InChIInChI=1S/C14H23N3O4/c1-10-13(21-9-15-10)14(20)17-6-11(12(7-17)8-19)5-16(2)3-4-18/h9,11-12,18-19H,3-8H2,1-2H3/t11-,12-/m1/s1
InChIKeyWCUFEMUJVPAERW-VXGBXAGGSA-N
XLogP-0.41
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (CID 72879453) is [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is Cc1ncoc1C(=O)N1C[C@@H](CN(C)CCO)[C@@H](CO)C1.
What is the InChIKey of [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The InChIKey is WCUFEMUJVPAERW-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-10-13(21-9-15-10)14(20)17-6-11(12(7-17)8-19)5-16(2)3-4-18/h9,11-12,18-19H,3-8H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone has a molecular weight of 297.36 g/mol, XLogP of -0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 72879453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).