2-(2-oxopiperidin-1-yl)ethyl 3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoate

C21H37N3O3 — CID 58135901

IUPAC2-(2-oxopiperidin-1-yl)ethyl 3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoate
SMILESCN1CCC(C2CCN(CCC(=O)OCCN3CCCCC3=O)CC2)CC1
InChIInChI=1S/C21H37N3O3/c1-22-11-5-18(6-12-22)19-7-13-23(14-8-19)15-9-21(26)27-17-16-24-10-3-2-4-20(24)25/h18-19H,2-17H2,1H3
InChIKeyYUARSGXVKDDMCZ-UHFFFAOYSA-N
MW379.55 g/mol
LogP1.99
Rot. Bonds7

About 2-(2-oxopiperidin-1-yl)ethyl 3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoate

2-(2-oxopiperidin-1-yl)ethyl 3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoate (PubChem CID 58135901) has the molecular formula C21H37N3O3 and a molecular weight of 379.55 g/mol. Its IUPAC name is 2-(2-oxopiperidin-1-yl)ethyl 3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoate.

Molecular Properties

Compound Name2-(2-oxopiperidin-1-yl)ethyl 3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoate
PubChem CID58135901
Molecular FormulaC21H37N3O3
Molecular Weight379.55 g/mol
Exact Mass379.28
IUPAC Name2-(2-oxopiperidin-1-yl)ethyl 3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoate
SMILESCN1CCC(C2CCN(CCC(=O)OCCN3CCCCC3=O)CC2)CC1
InChIInChI=1S/C21H37N3O3/c1-22-11-5-18(6-12-22)19-7-13-23(14-8-19)15-9-21(26)27-17-16-24-10-3-2-4-20(24)25/h18-19H,2-17H2,1H3
InChIKeyYUARSGXVKDDMCZ-UHFFFAOYSA-N
XLogP1.99
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopiperidin-1-yl)ethyl 3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoate?
The IUPAC name of 2-(2-oxopiperidin-1-yl)ethyl 3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoate (CID 58135901) is 2-(2-oxopiperidin-1-yl)ethyl 3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoate.
What is the SMILES notation for 2-(2-oxopiperidin-1-yl)ethyl 3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoate?
The canonical SMILES for 2-(2-oxopiperidin-1-yl)ethyl 3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoate is CN1CCC(C2CCN(CCC(=O)OCCN3CCCCC3=O)CC2)CC1.
What is the InChIKey of 2-(2-oxopiperidin-1-yl)ethyl 3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoate?
The InChIKey is YUARSGXVKDDMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O3/c1-22-11-5-18(6-12-22)19-7-13-23(14-8-19)15-9-21(26)27-17-16-24-10-3-2-4-20(24)25/h18-19H,2-17H2,1H3.
What are the key properties of 2-(2-oxopiperidin-1-yl)ethyl 3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoate?
2-(2-oxopiperidin-1-yl)ethyl 3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoate has a molecular weight of 379.55 g/mol, XLogP of 1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopiperidin-1-yl)ethyl 3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propanoate is sourced from PubChem (CID 58135901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).