tert-butyl (3S)-3-[(6-phenylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate

C19H24N4O2 — CID 171359227

IUPACtert-butyl (3S)-3-[(6-phenylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2cc(-c3ccccc3)ncn2)C1
InChIInChI=1S/C19H24N4O2/c1-19(2,3)25-18(24)23-10-9-15(12-23)22-17-11-16(20-13-21-17)14-7-5-4-6-8-14/h4-8,11,13,15H,9-10,12H2,1-3H3,(H,20,21,22)/t15-/m0/s1
InChIKeyUHDUQDFFOOGUDF-HNNXBMFYSA-N
MW340.43 g/mol
LogP3.56
Rot. Bonds3

About tert-butyl (3S)-3-[(6-phenylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(6-phenylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 171359227) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(6-phenylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(6-phenylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
PubChem CID171359227
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Nametert-butyl (3S)-3-[(6-phenylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2cc(-c3ccccc3)ncn2)C1
InChIInChI=1S/C19H24N4O2/c1-19(2,3)25-18(24)23-10-9-15(12-23)22-17-11-16(20-13-21-17)14-7-5-4-6-8-14/h4-8,11,13,15H,9-10,12H2,1-3H3,(H,20,21,22)/t15-/m0/s1
InChIKeyUHDUQDFFOOGUDF-HNNXBMFYSA-N
XLogP3.56
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(6-phenylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(6-phenylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate (CID 171359227) is tert-butyl (3S)-3-[(6-phenylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(6-phenylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(6-phenylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Nc2cc(-c3ccccc3)ncn2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(6-phenylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is UHDUQDFFOOGUDF-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-19(2,3)25-18(24)23-10-9-15(12-23)22-17-11-16(20-13-21-17)14-7-5-4-6-8-14/h4-8,11,13,15H,9-10,12H2,1-3H3,(H,20,21,22)/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(6-phenylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(6-phenylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 340.43 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(6-phenylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171359227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).