tert-butyl 4-[1-(4-carbamoylphenyl)piperidin-4-yl]piperidine-1-carboxylate

C22H33N3O3 — CID 54584841

IUPACtert-butyl 4-[1-(4-carbamoylphenyl)piperidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCN(c3ccc(C(N)=O)cc3)CC2)CC1
InChIInChI=1S/C22H33N3O3/c1-22(2,3)28-21(27)25-14-10-17(11-15-25)16-8-12-24(13-9-16)19-6-4-18(5-7-19)20(23)26/h4-7,16-17H,8-15H2,1-3H3,(H2,23,26)
InChIKeyWQRJQIVAIVUPIZ-UHFFFAOYSA-N
MW387.52 g/mol
LogP3.65
Rot. Bonds3

About tert-butyl 4-[1-(4-carbamoylphenyl)piperidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(4-carbamoylphenyl)piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 54584841) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-carbamoylphenyl)piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-carbamoylphenyl)piperidin-4-yl]piperidine-1-carboxylate
PubChem CID54584841
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Nametert-butyl 4-[1-(4-carbamoylphenyl)piperidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCN(c3ccc(C(N)=O)cc3)CC2)CC1
InChIInChI=1S/C22H33N3O3/c1-22(2,3)28-21(27)25-14-10-17(11-15-25)16-8-12-24(13-9-16)19-6-4-18(5-7-19)20(23)26/h4-7,16-17H,8-15H2,1-3H3,(H2,23,26)
InChIKeyWQRJQIVAIVUPIZ-UHFFFAOYSA-N
XLogP3.65
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-carbamoylphenyl)piperidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-carbamoylphenyl)piperidin-4-yl]piperidine-1-carboxylate (CID 54584841) is tert-butyl 4-[1-(4-carbamoylphenyl)piperidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-carbamoylphenyl)piperidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-carbamoylphenyl)piperidin-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2CCN(c3ccc(C(N)=O)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-carbamoylphenyl)piperidin-4-yl]piperidine-1-carboxylate?
The InChIKey is WQRJQIVAIVUPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-22(2,3)28-21(27)25-14-10-17(11-15-25)16-8-12-24(13-9-16)19-6-4-18(5-7-19)20(23)26/h4-7,16-17H,8-15H2,1-3H3,(H2,23,26).
What are the key properties of tert-butyl 4-[1-(4-carbamoylphenyl)piperidin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(4-carbamoylphenyl)piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 387.52 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-carbamoylphenyl)piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 54584841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).