tert-butyl (3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazine-1-carboxylate

C14H21FN4O2 — CID 90752402

IUPACtert-butyl (3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(F)cn1
InChIInChI=1S/C14H21FN4O2/c1-10-9-18(13(20)21-14(2,3)4)5-6-19(10)12-16-7-11(15)8-17-12/h7-8,10H,5-6,9H2,1-4H3/t10-/m1/s1
InChIKeyXKRQTJYWHNWNRM-SNVBAGLBSA-N
MW296.35 g/mol
LogP2.06
Rot. Bonds1

About tert-butyl (3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazine-1-carboxylate (PubChem CID 90752402) has the molecular formula C14H21FN4O2 and a molecular weight of 296.35 g/mol. Its IUPAC name is tert-butyl (3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazine-1-carboxylate
PubChem CID90752402
Molecular FormulaC14H21FN4O2
Molecular Weight296.35 g/mol
Exact Mass296.16
IUPAC Nametert-butyl (3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(F)cn1
InChIInChI=1S/C14H21FN4O2/c1-10-9-18(13(20)21-14(2,3)4)5-6-19(10)12-16-7-11(15)8-17-12/h7-8,10H,5-6,9H2,1-4H3/t10-/m1/s1
InChIKeyXKRQTJYWHNWNRM-SNVBAGLBSA-N
XLogP2.06
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazine-1-carboxylate (CID 90752402) is tert-butyl (3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(F)cn1.
What is the InChIKey of tert-butyl (3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazine-1-carboxylate?
The InChIKey is XKRQTJYWHNWNRM-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H21FN4O2/c1-10-9-18(13(20)21-14(2,3)4)5-6-19(10)12-16-7-11(15)8-17-12/h7-8,10H,5-6,9H2,1-4H3/t10-/m1/s1.
What are the key properties of tert-butyl (3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazine-1-carboxylate has a molecular weight of 296.35 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 90752402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).