(3,5-dimethyl-1,2-oxazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone

C12H18N2O4 — CID 91763825

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone
SMILESCCO[C@H]1CN(C(=O)c2c(C)noc2C)C[C@@H]1O
InChIInChI=1S/C12H18N2O4/c1-4-17-10-6-14(5-9(10)15)12(16)11-7(2)13-18-8(11)3/h9-10,15H,4-6H2,1-3H3/t9-,10-/m0/s1
InChIKeyIUNBEVKQRDQMDE-UWVGGRQHSA-N
MW254.29 g/mol
LogP0.51
Rot. Bonds3

About (3,5-dimethyl-1,2-oxazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone

(3,5-dimethyl-1,2-oxazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone (PubChem CID 91763825) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone
PubChem CID91763825
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone
SMILESCCO[C@H]1CN(C(=O)c2c(C)noc2C)C[C@@H]1O
InChIInChI=1S/C12H18N2O4/c1-4-17-10-6-14(5-9(10)15)12(16)11-7(2)13-18-8(11)3/h9-10,15H,4-6H2,1-3H3/t9-,10-/m0/s1
InChIKeyIUNBEVKQRDQMDE-UWVGGRQHSA-N
XLogP0.51
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone (CID 91763825) is (3,5-dimethyl-1,2-oxazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone is CCO[C@H]1CN(C(=O)c2c(C)noc2C)C[C@@H]1O.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is IUNBEVKQRDQMDE-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-4-17-10-6-14(5-9(10)15)12(16)11-7(2)13-18-8(11)3/h9-10,15H,4-6H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone?
(3,5-dimethyl-1,2-oxazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 254.29 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 91763825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).