tert-butyl (3R)-3-[(3-pyridin-4-yl-1,2-oxazole-5-carbonyl)amino]pyrrolidine-1-carboxylate

C18H22N4O4 — CID 122598161

IUPACtert-butyl (3R)-3-[(3-pyridin-4-yl-1,2-oxazole-5-carbonyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2cc(-c3ccncc3)no2)C1
InChIInChI=1S/C18H22N4O4/c1-18(2,3)25-17(24)22-9-6-13(11-22)20-16(23)15-10-14(21-26-15)12-4-7-19-8-5-12/h4-5,7-8,10,13H,6,9,11H2,1-3H3,(H,20,23)/t13-/m1/s1
InChIKeyYUYBAAUFTUQEDF-CYBMUJFWSA-N
MW358.40 g/mol
LogP2.48
Rot. Bonds3

About tert-butyl (3R)-3-[(3-pyridin-4-yl-1,2-oxazole-5-carbonyl)amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(3-pyridin-4-yl-1,2-oxazole-5-carbonyl)amino]pyrrolidine-1-carboxylate (PubChem CID 122598161) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(3-pyridin-4-yl-1,2-oxazole-5-carbonyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(3-pyridin-4-yl-1,2-oxazole-5-carbonyl)amino]pyrrolidine-1-carboxylate
PubChem CID122598161
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Nametert-butyl (3R)-3-[(3-pyridin-4-yl-1,2-oxazole-5-carbonyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2cc(-c3ccncc3)no2)C1
InChIInChI=1S/C18H22N4O4/c1-18(2,3)25-17(24)22-9-6-13(11-22)20-16(23)15-10-14(21-26-15)12-4-7-19-8-5-12/h4-5,7-8,10,13H,6,9,11H2,1-3H3,(H,20,23)/t13-/m1/s1
InChIKeyYUYBAAUFTUQEDF-CYBMUJFWSA-N
XLogP2.48
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(3-pyridin-4-yl-1,2-oxazole-5-carbonyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(3-pyridin-4-yl-1,2-oxazole-5-carbonyl)amino]pyrrolidine-1-carboxylate (CID 122598161) is tert-butyl (3R)-3-[(3-pyridin-4-yl-1,2-oxazole-5-carbonyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(3-pyridin-4-yl-1,2-oxazole-5-carbonyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(3-pyridin-4-yl-1,2-oxazole-5-carbonyl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2cc(-c3ccncc3)no2)C1.
What is the InChIKey of tert-butyl (3R)-3-[(3-pyridin-4-yl-1,2-oxazole-5-carbonyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is YUYBAAUFTUQEDF-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-18(2,3)25-17(24)22-9-6-13(11-22)20-16(23)15-10-14(21-26-15)12-4-7-19-8-5-12/h4-5,7-8,10,13H,6,9,11H2,1-3H3,(H,20,23)/t13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(3-pyridin-4-yl-1,2-oxazole-5-carbonyl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(3-pyridin-4-yl-1,2-oxazole-5-carbonyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 358.40 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(3-pyridin-4-yl-1,2-oxazole-5-carbonyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122598161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).