[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] adamantane-1-carboxylate

C17H24N2O4 — CID 7514475

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] adamantane-1-carboxylate
SMILESC=CCNC(=O)NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24N2O4/c1-2-3-18-16(22)19-14(20)10-23-15(21)17-7-11-4-12(8-17)6-13(5-11)9-17/h2,11-13H,1,3-10H2,(H2,18,19,20,22)
InChIKeyARJVTNCIOJEMRK-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.76
Rot. Bonds5

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] adamantane-1-carboxylate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] adamantane-1-carboxylate (PubChem CID 7514475) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] adamantane-1-carboxylate
PubChem CID7514475
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] adamantane-1-carboxylate
SMILESC=CCNC(=O)NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24N2O4/c1-2-3-18-16(22)19-14(20)10-23-15(21)17-7-11-4-12(8-17)6-13(5-11)9-17/h2,11-13H,1,3-10H2,(H2,18,19,20,22)
InChIKeyARJVTNCIOJEMRK-UHFFFAOYSA-N
XLogP1.76
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] adamantane-1-carboxylate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] adamantane-1-carboxylate (CID 7514475) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] adamantane-1-carboxylate is C=CCNC(=O)NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] adamantane-1-carboxylate?
The InChIKey is ARJVTNCIOJEMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-2-3-18-16(22)19-14(20)10-23-15(21)17-7-11-4-12(8-17)6-13(5-11)9-17/h2,11-13H,1,3-10H2,(H2,18,19,20,22).
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] adamantane-1-carboxylate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] adamantane-1-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] adamantane-1-carboxylate is sourced from PubChem (CID 7514475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).