tert-butyl 4-[2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-oxoethyl]piperazine-1-carboxylate

C22H39N5O4 — CID 124908861

IUPACtert-butyl 4-[2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-oxoethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)CC1
InChIInChI=1S/C22H39N5O4/c1-21(2,3)31-20(30)26-15-13-24(14-16-26)17-18(28)25-11-7-22(8-12-25,19(23)29)27-9-5-4-6-10-27/h4-17H2,1-3H3,(H2,23,29)
InChIKeyVHEBQYSDFWLVBF-UHFFFAOYSA-N
MW437.59 g/mol
LogP0.87
Rot. Bonds4

About tert-butyl 4-[2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-oxoethyl]piperazine-1-carboxylate

tert-butyl 4-[2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 124908861) has the molecular formula C22H39N5O4 and a molecular weight of 437.59 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-oxoethyl]piperazine-1-carboxylate
PubChem CID124908861
Molecular FormulaC22H39N5O4
Molecular Weight437.59 g/mol
Exact Mass437.30
IUPAC Nametert-butyl 4-[2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-oxoethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)CC1
InChIInChI=1S/C22H39N5O4/c1-21(2,3)31-20(30)26-15-13-24(14-16-26)17-18(28)25-11-7-22(8-12-25,19(23)29)27-9-5-4-6-10-27/h4-17H2,1-3H3,(H2,23,29)
InChIKeyVHEBQYSDFWLVBF-UHFFFAOYSA-N
XLogP0.87
TPSA99.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-oxoethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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CID 171136657
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CID 54759044
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 4-(2-bromoacetyl)piperazine-1-carboxylate
CID 15829155
tert-butyl 4-carbamoyl-4-propylpiperidine-1-carboxylate
CID 146844151
tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate
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CID 142181784

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-oxoethyl]piperazine-1-carboxylate (CID 124908861) is tert-butyl 4-[2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-oxoethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is VHEBQYSDFWLVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O4/c1-21(2,3)31-20(30)26-15-13-24(14-16-26)17-18(28)25-11-7-22(8-12-25,19(23)29)27-9-5-4-6-10-27/h4-17H2,1-3H3,(H2,23,29).
What are the key properties of tert-butyl 4-[2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-oxoethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 437.59 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 124908861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).