tert-butyl (2R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methylpiperazine-1-carboxylate

C16H28N4O2 — CID 99606833

IUPACtert-butyl (2R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methylpiperazine-1-carboxylate
SMILESCc1nn(C)cc1CN1CCN(C(=O)OC(C)(C)C)[C@H](C)C1
InChIInChI=1S/C16H28N4O2/c1-12-9-19(11-14-10-18(6)17-13(14)2)7-8-20(12)15(21)22-16(3,4)5/h10,12H,7-9,11H2,1-6H3/t12-/m1/s1
InChIKeyXQVRBWORUCLCDA-GFCCVEGCSA-N
MW308.43 g/mol
LogP2.17
Rot. Bonds2

About tert-butyl (2R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 99606833) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is tert-butyl (2R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methylpiperazine-1-carboxylate
PubChem CID99606833
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Nametert-butyl (2R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methylpiperazine-1-carboxylate
SMILESCc1nn(C)cc1CN1CCN(C(=O)OC(C)(C)C)[C@H](C)C1
InChIInChI=1S/C16H28N4O2/c1-12-9-19(11-14-10-18(6)17-13(14)2)7-8-20(12)15(21)22-16(3,4)5/h10,12H,7-9,11H2,1-6H3/t12-/m1/s1
InChIKeyXQVRBWORUCLCDA-GFCCVEGCSA-N
XLogP2.17
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methylpiperazine-1-carboxylate (CID 99606833) is tert-butyl (2R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methylpiperazine-1-carboxylate is Cc1nn(C)cc1CN1CCN(C(=O)OC(C)(C)C)[C@H](C)C1.
What is the InChIKey of tert-butyl (2R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is XQVRBWORUCLCDA-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-12-9-19(11-14-10-18(6)17-13(14)2)7-8-20(12)15(21)22-16(3,4)5/h10,12H,7-9,11H2,1-6H3/t12-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 308.43 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 99606833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).