methyl (2S,4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate

C14H22N2O4 — CID 56785931

IUPACmethyl (2S,4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1Cc1ncc(C(C)(C)C)o1
InChIInChI=1S/C14H22N2O4/c1-14(2,3)11-6-15-12(20-11)8-16-7-9(17)5-10(16)13(18)19-4/h6,9-10,17H,5,7-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyCVYBQICXKFVMNB-ZJUUUORDSA-N
MW282.34 g/mol
LogP1.08
Rot. Bonds3

About methyl (2S,4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 56785931) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID56785931
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Namemethyl (2S,4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1Cc1ncc(C(C)(C)C)o1
InChIInChI=1S/C14H22N2O4/c1-14(2,3)11-6-15-12(20-11)8-16-7-9(17)5-10(16)13(18)19-4/h6,9-10,17H,5,7-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyCVYBQICXKFVMNB-ZJUUUORDSA-N
XLogP1.08
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate (CID 56785931) is methyl (2S,4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1Cc1ncc(C(C)(C)C)o1.
What is the InChIKey of methyl (2S,4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is CVYBQICXKFVMNB-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-14(2,3)11-6-15-12(20-11)8-16-7-9(17)5-10(16)13(18)19-4/h6,9-10,17H,5,7-8H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 56785931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).