tert-butyl N-[1-[2-oxo-2-(4-pentan-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]carbamate

C21H40N4O3 — CID 143403998

IUPACtert-butyl N-[1-[2-oxo-2-(4-pentan-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]carbamate
SMILESCCCC(C)N1CCN(C(=O)CN2CCC(NC(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C21H40N4O3/c1-6-7-17(2)24-12-14-25(15-13-24)19(26)16-23-10-8-18(9-11-23)22-20(27)28-21(3,4)5/h17-18H,6-16H2,1-5H3,(H,22,27)
InChIKeyUVWZMOPDYOVZEM-UHFFFAOYSA-N
MW396.58 g/mol
LogP2.31
Rot. Bonds6

About tert-butyl N-[1-[2-oxo-2-(4-pentan-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-oxo-2-(4-pentan-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]carbamate (PubChem CID 143403998) has the molecular formula C21H40N4O3 and a molecular weight of 396.58 g/mol. Its IUPAC name is tert-butyl N-[1-[2-oxo-2-(4-pentan-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-oxo-2-(4-pentan-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]carbamate
PubChem CID143403998
Molecular FormulaC21H40N4O3
Molecular Weight396.58 g/mol
Exact Mass396.31
IUPAC Nametert-butyl N-[1-[2-oxo-2-(4-pentan-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]carbamate
SMILESCCCC(C)N1CCN(C(=O)CN2CCC(NC(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C21H40N4O3/c1-6-7-17(2)24-12-14-25(15-13-24)19(26)16-23-10-8-18(9-11-23)22-20(27)28-21(3,4)5/h17-18H,6-16H2,1-5H3,(H,22,27)
InChIKeyUVWZMOPDYOVZEM-UHFFFAOYSA-N
XLogP2.31
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-oxo-2-(4-pentan-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-oxo-2-(4-pentan-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]carbamate (CID 143403998) is tert-butyl N-[1-[2-oxo-2-(4-pentan-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-oxo-2-(4-pentan-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-oxo-2-(4-pentan-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]carbamate is CCCC(C)N1CCN(C(=O)CN2CCC(NC(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl N-[1-[2-oxo-2-(4-pentan-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]carbamate?
The InChIKey is UVWZMOPDYOVZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O3/c1-6-7-17(2)24-12-14-25(15-13-24)19(26)16-23-10-8-18(9-11-23)22-20(27)28-21(3,4)5/h17-18H,6-16H2,1-5H3,(H,22,27).
What are the key properties of tert-butyl N-[1-[2-oxo-2-(4-pentan-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-oxo-2-(4-pentan-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]carbamate has a molecular weight of 396.58 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-oxo-2-(4-pentan-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 143403998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).