ethyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate

C21H34N3O4+ — CID 8931142

IUPACethyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H33N3O4/c1-2-28-19(26)17-3-5-24(6-4-17)13-18(25)22-20(27)23-21-10-14-7-15(11-21)9-16(8-14)12-21/h14-17H,2-13H2,1H3,(H2,22,23,25,27)/p+1
InChIKeyRNPKISPTNFXLPI-UHFFFAOYSA-O
MW392.52 g/mol
LogP0.64
Rot. Bonds5

About ethyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate

ethyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8931142) has the molecular formula C21H34N3O4+ and a molecular weight of 392.52 g/mol. Its IUPAC name is ethyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8931142
Molecular FormulaC21H34N3O4+
Molecular Weight392.52 g/mol
Exact Mass392.25
IUPAC Nameethyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H33N3O4/c1-2-28-19(26)17-3-5-24(6-4-17)13-18(25)22-20(27)23-21-10-14-7-15(11-21)9-16(8-14)12-21/h14-17H,2-13H2,1H3,(H2,22,23,25,27)/p+1
InChIKeyRNPKISPTNFXLPI-UHFFFAOYSA-O
XLogP0.64
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8931142) is ethyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](CC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of ethyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is RNPKISPTNFXLPI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H33N3O4/c1-2-28-19(26)17-3-5-24(6-4-17)13-18(25)22-20(27)23-21-10-14-7-15(11-21)9-16(8-14)12-21/h14-17H,2-13H2,1H3,(H2,22,23,25,27)/p+1.
What are the key properties of ethyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 392.52 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8931142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).