tert-butyl (4R)-4-hydroxy-2-(4-methoxypyrimidin-5-yl)pyrrolidine-1-carboxylate

C14H21N3O4 — CID 166099994

IUPACtert-butyl (4R)-4-hydroxy-2-(4-methoxypyrimidin-5-yl)pyrrolidine-1-carboxylate
SMILESCOc1ncncc1C1C[C@@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21N3O4/c1-14(2,3)21-13(19)17-7-9(18)5-11(17)10-6-15-8-16-12(10)20-4/h6,8-9,11,18H,5,7H2,1-4H3/t9-,11?/m1/s1
InChIKeyJQISAKSAPMRWAU-BFHBGLAWSA-N
MW295.34 g/mol
LogP1.53
Rot. Bonds2

About tert-butyl (4R)-4-hydroxy-2-(4-methoxypyrimidin-5-yl)pyrrolidine-1-carboxylate

tert-butyl (4R)-4-hydroxy-2-(4-methoxypyrimidin-5-yl)pyrrolidine-1-carboxylate (PubChem CID 166099994) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is tert-butyl (4R)-4-hydroxy-2-(4-methoxypyrimidin-5-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-hydroxy-2-(4-methoxypyrimidin-5-yl)pyrrolidine-1-carboxylate
PubChem CID166099994
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Nametert-butyl (4R)-4-hydroxy-2-(4-methoxypyrimidin-5-yl)pyrrolidine-1-carboxylate
SMILESCOc1ncncc1C1C[C@@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H21N3O4/c1-14(2,3)21-13(19)17-7-9(18)5-11(17)10-6-15-8-16-12(10)20-4/h6,8-9,11,18H,5,7H2,1-4H3/t9-,11?/m1/s1
InChIKeyJQISAKSAPMRWAU-BFHBGLAWSA-N
XLogP1.53
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-hydroxy-2-(4-methoxypyrimidin-5-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-hydroxy-2-(4-methoxypyrimidin-5-yl)pyrrolidine-1-carboxylate (CID 166099994) is tert-butyl (4R)-4-hydroxy-2-(4-methoxypyrimidin-5-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-hydroxy-2-(4-methoxypyrimidin-5-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-hydroxy-2-(4-methoxypyrimidin-5-yl)pyrrolidine-1-carboxylate is COc1ncncc1C1C[C@@H](O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-4-hydroxy-2-(4-methoxypyrimidin-5-yl)pyrrolidine-1-carboxylate?
The InChIKey is JQISAKSAPMRWAU-BFHBGLAWSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-14(2,3)21-13(19)17-7-9(18)5-11(17)10-6-15-8-16-12(10)20-4/h6,8-9,11,18H,5,7H2,1-4H3/t9-,11?/m1/s1.
What are the key properties of tert-butyl (4R)-4-hydroxy-2-(4-methoxypyrimidin-5-yl)pyrrolidine-1-carboxylate?
tert-butyl (4R)-4-hydroxy-2-(4-methoxypyrimidin-5-yl)pyrrolidine-1-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-hydroxy-2-(4-methoxypyrimidin-5-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 166099994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).