tert-butyl 4-[(1-tert-butylpyrazol-4-yl)methylamino]piperidine-1-carboxylate

C18H32N4O2 — CID 56827321

IUPACtert-butyl 4-[(1-tert-butylpyrazol-4-yl)methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCc2cnn(C(C)(C)C)c2)CC1
InChIInChI=1S/C18H32N4O2/c1-17(2,3)22-13-14(12-20-22)11-19-15-7-9-21(10-8-15)16(23)24-18(4,5)6/h12-13,15,19H,7-11H2,1-6H3
InChIKeyPHAZZIFIZIIQCR-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.13
Rot. Bonds3

About tert-butyl 4-[(1-tert-butylpyrazol-4-yl)methylamino]piperidine-1-carboxylate

tert-butyl 4-[(1-tert-butylpyrazol-4-yl)methylamino]piperidine-1-carboxylate (PubChem CID 56827321) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is tert-butyl 4-[(1-tert-butylpyrazol-4-yl)methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1-tert-butylpyrazol-4-yl)methylamino]piperidine-1-carboxylate
PubChem CID56827321
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Nametert-butyl 4-[(1-tert-butylpyrazol-4-yl)methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCc2cnn(C(C)(C)C)c2)CC1
InChIInChI=1S/C18H32N4O2/c1-17(2,3)22-13-14(12-20-22)11-19-15-7-9-21(10-8-15)16(23)24-18(4,5)6/h12-13,15,19H,7-11H2,1-6H3
InChIKeyPHAZZIFIZIIQCR-UHFFFAOYSA-N
XLogP3.13
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1-tert-butylpyrazol-4-yl)methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1-tert-butylpyrazol-4-yl)methylamino]piperidine-1-carboxylate (CID 56827321) is tert-butyl 4-[(1-tert-butylpyrazol-4-yl)methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1-tert-butylpyrazol-4-yl)methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1-tert-butylpyrazol-4-yl)methylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NCc2cnn(C(C)(C)C)c2)CC1.
What is the InChIKey of tert-butyl 4-[(1-tert-butylpyrazol-4-yl)methylamino]piperidine-1-carboxylate?
The InChIKey is PHAZZIFIZIIQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-17(2,3)22-13-14(12-20-22)11-19-15-7-9-21(10-8-15)16(23)24-18(4,5)6/h12-13,15,19H,7-11H2,1-6H3.
What are the key properties of tert-butyl 4-[(1-tert-butylpyrazol-4-yl)methylamino]piperidine-1-carboxylate?
tert-butyl 4-[(1-tert-butylpyrazol-4-yl)methylamino]piperidine-1-carboxylate has a molecular weight of 336.48 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1-tert-butylpyrazol-4-yl)methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 56827321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).