tert-butyl N-[1-oxo-3-(4-oxopiperidin-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate

C23H40N4O4 — CID 58864249

IUPACtert-butyl N-[1-oxo-3-(4-oxopiperidin-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CN1CCC(=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C23H40N4O4/c1-23(2,3)31-22(30)24-20(17-25-13-9-19(28)10-14-25)21(29)27-15-7-18(8-16-27)26-11-5-4-6-12-26/h18,20H,4-17H2,1-3H3,(H,24,30)
InChIKeyGYJKASKIIQSHIU-UHFFFAOYSA-N
MW436.60 g/mol
LogP2.02
Rot. Bonds5

About tert-butyl N-[1-oxo-3-(4-oxopiperidin-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate

tert-butyl N-[1-oxo-3-(4-oxopiperidin-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate (PubChem CID 58864249) has the molecular formula C23H40N4O4 and a molecular weight of 436.60 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-3-(4-oxopiperidin-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-oxo-3-(4-oxopiperidin-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate
PubChem CID58864249
Molecular FormulaC23H40N4O4
Molecular Weight436.60 g/mol
Exact Mass436.30
IUPAC Nametert-butyl N-[1-oxo-3-(4-oxopiperidin-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CN1CCC(=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C23H40N4O4/c1-23(2,3)31-22(30)24-20(17-25-13-9-19(28)10-14-25)21(29)27-15-7-18(8-16-27)26-11-5-4-6-12-26/h18,20H,4-17H2,1-3H3,(H,24,30)
InChIKeyGYJKASKIIQSHIU-UHFFFAOYSA-N
XLogP2.02
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-3-(4-oxopiperidin-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-oxo-3-(4-oxopiperidin-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate (CID 58864249) is tert-butyl N-[1-oxo-3-(4-oxopiperidin-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-oxo-3-(4-oxopiperidin-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-oxo-3-(4-oxopiperidin-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CN1CCC(=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of tert-butyl N-[1-oxo-3-(4-oxopiperidin-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate?
The InChIKey is GYJKASKIIQSHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O4/c1-23(2,3)31-22(30)24-20(17-25-13-9-19(28)10-14-25)21(29)27-15-7-18(8-16-27)26-11-5-4-6-12-26/h18,20H,4-17H2,1-3H3,(H,24,30).
What are the key properties of tert-butyl N-[1-oxo-3-(4-oxopiperidin-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate?
tert-butyl N-[1-oxo-3-(4-oxopiperidin-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate has a molecular weight of 436.60 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-oxo-3-(4-oxopiperidin-1-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]carbamate is sourced from PubChem (CID 58864249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).