tert-butyl (3S)-4-(6-fluoropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate

C14H21FN4O2 — CID 178182876

IUPACtert-butyl (3S)-4-(6-fluoropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(F)ncn1
InChIInChI=1S/C14H21FN4O2/c1-10-8-18(13(20)21-14(2,3)4)5-6-19(10)12-7-11(15)16-9-17-12/h7,9-10H,5-6,8H2,1-4H3/t10-/m0/s1
InChIKeyHCRUGTPGTAYXQS-JTQLQIEISA-N
MW296.35 g/mol
LogP2.06
Rot. Bonds1

About tert-butyl (3S)-4-(6-fluoropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-(6-fluoropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate (PubChem CID 178182876) has the molecular formula C14H21FN4O2 and a molecular weight of 296.35 g/mol. Its IUPAC name is tert-butyl (3S)-4-(6-fluoropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(6-fluoropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
PubChem CID178182876
Molecular FormulaC14H21FN4O2
Molecular Weight296.35 g/mol
Exact Mass296.16
IUPAC Nametert-butyl (3S)-4-(6-fluoropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(F)ncn1
InChIInChI=1S/C14H21FN4O2/c1-10-8-18(13(20)21-14(2,3)4)5-6-19(10)12-7-11(15)16-9-17-12/h7,9-10H,5-6,8H2,1-4H3/t10-/m0/s1
InChIKeyHCRUGTPGTAYXQS-JTQLQIEISA-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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(6-fluoropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(6-fluoropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate (CID 178182876) is tert-butyl (3S)-4-(6-fluoropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(6-fluoropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(6-fluoropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1cc(F)ncn1.
What is the InChIKey of tert-butyl (3S)-4-(6-fluoropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate?
The InChIKey is HCRUGTPGTAYXQS-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21FN4O2/c1-10-8-18(13(20)21-14(2,3)4)5-6-19(10)12-7-11(15)16-9-17-12/h7,9-10H,5-6,8H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(6-fluoropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-(6-fluoropyrimidin-4-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 (3S)-4-(6-fluoropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 178182876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).