tert-butyl (3R)-3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate

C14H21FN4O3 — CID 150309429

IUPACtert-butyl (3R)-3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCOc1nc(N[C@@H]2CCN(C(=O)OC(C)(C)C)C2)ncc1F
InChIInChI=1S/C14H21FN4O3/c1-14(2,3)22-13(20)19-6-5-9(8-19)17-12-16-7-10(15)11(18-12)21-4/h7,9H,5-6,8H2,1-4H3,(H,16,17,18)/t9-/m1/s1
InChIKeyGLHKRQREGHRMLM-SECBINFHSA-N
MW312.35 g/mol
LogP2.05
Rot. Bonds3

About tert-butyl (3R)-3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 150309429) has the molecular formula C14H21FN4O3 and a molecular weight of 312.35 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
PubChem CID150309429
Molecular FormulaC14H21FN4O3
Molecular Weight312.35 g/mol
Exact Mass312.16
IUPAC Nametert-butyl (3R)-3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCOc1nc(N[C@@H]2CCN(C(=O)OC(C)(C)C)C2)ncc1F
InChIInChI=1S/C14H21FN4O3/c1-14(2,3)22-13(20)19-6-5-9(8-19)17-12-16-7-10(15)11(18-12)21-4/h7,9H,5-6,8H2,1-4H3,(H,16,17,18)/t9-/m1/s1
InChIKeyGLHKRQREGHRMLM-SECBINFHSA-N
XLogP2.05
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.05
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-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate (CID 150309429) is tert-butyl (3R)-3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate is COc1nc(N[C@@H]2CCN(C(=O)OC(C)(C)C)C2)ncc1F.
What is the InChIKey of tert-butyl (3R)-3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is GLHKRQREGHRMLM-SECBINFHSA-N. The full InChI is InChI=1S/C14H21FN4O3/c1-14(2,3)22-13(20)19-6-5-9(8-19)17-12-16-7-10(15)11(18-12)21-4/h7,9H,5-6,8H2,1-4H3,(H,16,17,18)/t9-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 312.35 g/mol, XLogP of 2.05, 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-[(5-fluoro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 150309429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).