tert-butyl (3R)-3-[(4-amino-6-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate

C15H24N4O2S — CID 95633309

IUPACtert-butyl (3R)-3-[(4-amino-6-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESCc1cc(N)nc(SC[C@@H]2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C15H24N4O2S/c1-10-7-12(16)18-13(17-10)22-9-11-5-6-19(8-11)14(20)21-15(2,3)4/h7,11H,5-6,8-9H2,1-4H3,(H2,16,17,18)/t11-/m1/s1
InChIKeyXOFMREYLRBTEEW-LLVKDONJSA-N
MW324.45 g/mol
LogP2.72
Rot. Bonds3

About tert-butyl (3R)-3-[(4-amino-6-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(4-amino-6-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate (PubChem CID 95633309) has the molecular formula C15H24N4O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(4-amino-6-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(4-amino-6-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate
PubChem CID95633309
Molecular FormulaC15H24N4O2S
Molecular Weight324.45 g/mol
Exact Mass324.16
IUPAC Nametert-butyl (3R)-3-[(4-amino-6-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESCc1cc(N)nc(SC[C@@H]2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C15H24N4O2S/c1-10-7-12(16)18-13(17-10)22-9-11-5-6-19(8-11)14(20)21-15(2,3)4/h7,11H,5-6,8-9H2,1-4H3,(H2,16,17,18)/t11-/m1/s1
InChIKeyXOFMREYLRBTEEW-LLVKDONJSA-N
XLogP2.72
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.72
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-[(4-amino-6-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(4-amino-6-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate (CID 95633309) is tert-butyl (3R)-3-[(4-amino-6-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(4-amino-6-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(4-amino-6-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate is Cc1cc(N)nc(SC[C@@H]2CCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl (3R)-3-[(4-amino-6-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is XOFMREYLRBTEEW-LLVKDONJSA-N. The full InChI is InChI=1S/C15H24N4O2S/c1-10-7-12(16)18-13(17-10)22-9-11-5-6-19(8-11)14(20)21-15(2,3)4/h7,11H,5-6,8-9H2,1-4H3,(H2,16,17,18)/t11-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(4-amino-6-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(4-amino-6-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 324.45 g/mol, XLogP of 2.72, 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-[(4-amino-6-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 95633309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).