tert-butyl 3,5-dimethyl-4-[3-(4-methylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate

C18H30N4O3 — CID 56804876

IUPACtert-butyl 3,5-dimethyl-4-[3-(4-methylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate
SMILESCc1cnn(CCC(=O)N2C(C)CN(C(=O)OC(C)(C)C)CC2C)c1
InChIInChI=1S/C18H30N4O3/c1-13-9-19-21(10-13)8-7-16(23)22-14(2)11-20(12-15(22)3)17(24)25-18(4,5)6/h9-10,14-15H,7-8,11-12H2,1-6H3
InChIKeyBSGDDDNAPUCLOV-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.44
Rot. Bonds3

About tert-butyl 3,5-dimethyl-4-[3-(4-methylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate

tert-butyl 3,5-dimethyl-4-[3-(4-methylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate (PubChem CID 56804876) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is tert-butyl 3,5-dimethyl-4-[3-(4-methylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,5-dimethyl-4-[3-(4-methylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate
PubChem CID56804876
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Nametert-butyl 3,5-dimethyl-4-[3-(4-methylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate
SMILESCc1cnn(CCC(=O)N2C(C)CN(C(=O)OC(C)(C)C)CC2C)c1
InChIInChI=1S/C18H30N4O3/c1-13-9-19-21(10-13)8-7-16(23)22-14(2)11-20(12-15(22)3)17(24)25-18(4,5)6/h9-10,14-15H,7-8,11-12H2,1-6H3
InChIKeyBSGDDDNAPUCLOV-UHFFFAOYSA-N
XLogP2.44
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-dimethyl-4-[3-(4-methylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3,5-dimethyl-4-[3-(4-methylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate (CID 56804876) is tert-butyl 3,5-dimethyl-4-[3-(4-methylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,5-dimethyl-4-[3-(4-methylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3,5-dimethyl-4-[3-(4-methylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate is Cc1cnn(CCC(=O)N2C(C)CN(C(=O)OC(C)(C)C)CC2C)c1.
What is the InChIKey of tert-butyl 3,5-dimethyl-4-[3-(4-methylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate?
The InChIKey is BSGDDDNAPUCLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-13-9-19-21(10-13)8-7-16(23)22-14(2)11-20(12-15(22)3)17(24)25-18(4,5)6/h9-10,14-15H,7-8,11-12H2,1-6H3.
What are the key properties of tert-butyl 3,5-dimethyl-4-[3-(4-methylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate?
tert-butyl 3,5-dimethyl-4-[3-(4-methylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate has a molecular weight of 350.46 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-dimethyl-4-[3-(4-methylpyrazol-1-yl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 56804876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).