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

C20H32N3O4+ — CID 8741650

IUPACmethyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C20H31N3O4/c1-27-18(25)16-2-4-23(5-3-16)12-17(24)21-19(26)22-20-9-13-6-14(10-20)8-15(7-13)11-20/h13-16H,2-12H2,1H3,(H2,21,22,24,26)/p+1
InChIKeyNREHSJFJBXISDZ-UHFFFAOYSA-O
MW378.49 g/mol
LogP0.25
Rot. Bonds4

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

methyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8741650) has the molecular formula C20H32N3O4+ and a molecular weight of 378.49 g/mol. Its IUPAC name is methyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8741650
Molecular FormulaC20H32N3O4+
Molecular Weight378.49 g/mol
Exact Mass378.24
IUPAC Namemethyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C20H31N3O4/c1-27-18(25)16-2-4-23(5-3-16)12-17(24)21-19(26)22-20-9-13-6-14(10-20)8-15(7-13)11-20/h13-16H,2-12H2,1H3,(H2,21,22,24,26)/p+1
InChIKeyNREHSJFJBXISDZ-UHFFFAOYSA-O
XLogP0.25
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8741650) is methyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate is COC(=O)C1CC[NH+](CC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of methyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is NREHSJFJBXISDZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H31N3O4/c1-27-18(25)16-2-4-23(5-3-16)12-17(24)21-19(26)22-20-9-13-6-14(10-20)8-15(7-13)11-20/h13-16H,2-12H2,1H3,(H2,21,22,24,26)/p+1.
What are the key properties of methyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
methyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 378.49 g/mol, XLogP of 0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8741650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).