methyl 3-[4-[[3-[(1-tert-butylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate

C22H40N4O4 — CID 22377774

IUPACmethyl 3-[4-[[3-[(1-tert-butylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(CC2CN(CC3CCN(C(C)(C)C)CC3)C(=O)O2)CC1
InChIInChI=1S/C22H40N4O4/c1-22(2,3)26-9-5-18(6-10-26)15-25-17-19(30-21(25)28)16-24-13-11-23(12-14-24)8-7-20(27)29-4/h18-19H,5-17H2,1-4H3
InChIKeyIUQJWRKTTSHFOQ-UHFFFAOYSA-N
MW424.59 g/mol
LogP1.50
Rot. Bonds7

About methyl 3-[4-[[3-[(1-tert-butylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate

methyl 3-[4-[[3-[(1-tert-butylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (PubChem CID 22377774) has the molecular formula C22H40N4O4 and a molecular weight of 424.59 g/mol. Its IUPAC name is methyl 3-[4-[[3-[(1-tert-butylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[3-[(1-tert-butylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
PubChem CID22377774
Molecular FormulaC22H40N4O4
Molecular Weight424.59 g/mol
Exact Mass424.30
IUPAC Namemethyl 3-[4-[[3-[(1-tert-butylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(CC2CN(CC3CCN(C(C)(C)C)CC3)C(=O)O2)CC1
InChIInChI=1S/C22H40N4O4/c1-22(2,3)26-9-5-18(6-10-26)15-25-17-19(30-21(25)28)16-24-13-11-23(12-14-24)8-7-20(27)29-4/h18-19H,5-17H2,1-4H3
InChIKeyIUQJWRKTTSHFOQ-UHFFFAOYSA-N
XLogP1.50
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[3-[(1-tert-butylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[[3-[(1-tert-butylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (CID 22377774) is methyl 3-[4-[[3-[(1-tert-butylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[[3-[(1-tert-butylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[[3-[(1-tert-butylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is COC(=O)CCN1CCN(CC2CN(CC3CCN(C(C)(C)C)CC3)C(=O)O2)CC1.
What is the InChIKey of methyl 3-[4-[[3-[(1-tert-butylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The InChIKey is IUQJWRKTTSHFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O4/c1-22(2,3)26-9-5-18(6-10-26)15-25-17-19(30-21(25)28)16-24-13-11-23(12-14-24)8-7-20(27)29-4/h18-19H,5-17H2,1-4H3.
What are the key properties of methyl 3-[4-[[3-[(1-tert-butylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
methyl 3-[4-[[3-[(1-tert-butylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate has a molecular weight of 424.59 g/mol, XLogP of 1.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[3-[(1-tert-butylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 22377774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).