tert-butyl (2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methylpiperazine-1-carboxylate

C14H23FN4O2 — CID 70980704

IUPACtert-butyl (2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN[C@@H](Cn2cc(F)cn2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23FN4O2/c1-10-5-16-12(8-18-7-11(15)6-17-18)9-19(10)13(20)21-14(2,3)4/h6-7,10,12,16H,5,8-9H2,1-4H3/t10-,12+/m1/s1
InChIKeyVYAGMIGKDRBOQJ-PWSUYJOCSA-N
MW298.36 g/mol
LogP1.62
Rot. Bonds2

About tert-butyl (2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 70980704) has the molecular formula C14H23FN4O2 and a molecular weight of 298.36 g/mol. Its IUPAC name is tert-butyl (2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methylpiperazine-1-carboxylate
PubChem CID70980704
Molecular FormulaC14H23FN4O2
Molecular Weight298.36 g/mol
Exact Mass298.18
IUPAC Nametert-butyl (2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN[C@@H](Cn2cc(F)cn2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23FN4O2/c1-10-5-16-12(8-18-7-11(15)6-17-18)9-19(10)13(20)21-14(2,3)4/h6-7,10,12,16H,5,8-9H2,1-4H3/t10-,12+/m1/s1
InChIKeyVYAGMIGKDRBOQJ-PWSUYJOCSA-N
XLogP1.62
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methylpiperazine-1-carboxylate (CID 70980704) is tert-butyl (2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN[C@@H](Cn2cc(F)cn2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is VYAGMIGKDRBOQJ-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H23FN4O2/c1-10-5-16-12(8-18-7-11(15)6-17-18)9-19(10)13(20)21-14(2,3)4/h6-7,10,12,16H,5,8-9H2,1-4H3/t10-,12+/m1/s1.
What are the key properties of tert-butyl (2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 298.36 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 70980704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).