[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate

C17H24N2O5 — CID 7470426

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESC=CCNC(=O)NC(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C17H24N2O5/c1-2-3-18-15(22)19-13(20)9-24-14(21)16-5-11-4-12(6-16)8-17(23,7-11)10-16/h2,11-12,23H,1,3-10H2,(H2,18,19,20,22)/t11-,12+,16?,17?
InChIKeyRTHHZECDWZPAAS-GKUGFIGPSA-N
MW336.39 g/mol
LogP0.87
Rot. Bonds5

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 7470426) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID7470426
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESC=CCNC(=O)NC(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C17H24N2O5/c1-2-3-18-15(22)19-13(20)9-24-14(21)16-5-11-4-12(6-16)8-17(23,7-11)10-16/h2,11-12,23H,1,3-10H2,(H2,18,19,20,22)/t11-,12+,16?,17?
InChIKeyRTHHZECDWZPAAS-GKUGFIGPSA-N
XLogP0.87
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (CID 7470426) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is C=CCNC(=O)NC(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is RTHHZECDWZPAAS-GKUGFIGPSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-2-3-18-15(22)19-13(20)9-24-14(21)16-5-11-4-12(6-16)8-17(23,7-11)10-16/h2,11-12,23H,1,3-10H2,(H2,18,19,20,22)/t11-,12+,16?,17?.
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 7470426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).