tert-butyl (3R)-3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate

C15H24N6O2 — CID 134531722

IUPACtert-butyl (3R)-3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
SMILES[H]/N=C(\C)c1c(N)ncnc1N[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H24N6O2/c1-9(16)11-12(17)18-8-19-13(11)20-10-5-6-21(7-10)14(22)23-15(2,3)4/h8,10,16H,5-7H2,1-4H3,(H3,17,18,19,20)/b16-9+/t10-/m1/s1
InChIKeyWBWHVZWIKKLAQZ-VCBXAZPMSA-N
MW320.40 g/mol
LogP1.87
Rot. Bonds3

About tert-butyl (3R)-3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 134531722) has the molecular formula C15H24N6O2 and a molecular weight of 320.40 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
PubChem CID134531722
Molecular FormulaC15H24N6O2
Molecular Weight320.40 g/mol
Exact Mass320.20
IUPAC Nametert-butyl (3R)-3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
SMILES[H]/N=C(\C)c1c(N)ncnc1N[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H24N6O2/c1-9(16)11-12(17)18-8-19-13(11)20-10-5-6-21(7-10)14(22)23-15(2,3)4/h8,10,16H,5-7H2,1-4H3,(H3,17,18,19,20)/b16-9+/t10-/m1/s1
InChIKeyWBWHVZWIKKLAQZ-VCBXAZPMSA-N
XLogP1.87
TPSA117.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate (CID 134531722) is tert-butyl (3R)-3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate is [H]/N=C(\C)c1c(N)ncnc1N[C@@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is WBWHVZWIKKLAQZ-VCBXAZPMSA-N. The full InChI is InChI=1S/C15H24N6O2/c1-9(16)11-12(17)18-8-19-13(11)20-10-5-6-21(7-10)14(22)23-15(2,3)4/h8,10,16H,5-7H2,1-4H3,(H3,17,18,19,20)/b16-9+/t10-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 320.40 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134531722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).