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

C17H23BrN2O4 — CID 7833156

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESC=CCNC(=O)NC(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C17H23BrN2O4/c1-2-3-19-15(23)20-13(21)9-24-14(22)16-5-11-4-12(6-16)8-17(18,7-11)10-16/h2,11-12H,1,3-10H2,(H2,19,20,21,23)/t11-,12+,16?,17?
InChIKeyPMJQRLGESMUDQR-GKUGFIGPSA-N
MW399.29 g/mol
LogP2.28
Rot. Bonds5

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

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-bromoadamantane-1-carboxylate (PubChem CID 7833156) has the molecular formula C17H23BrN2O4 and a molecular weight of 399.29 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
PubChem CID7833156
Molecular FormulaC17H23BrN2O4
Molecular Weight399.29 g/mol
Exact Mass398.08
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESC=CCNC(=O)NC(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C17H23BrN2O4/c1-2-3-19-15(23)20-13(21)9-24-14(22)16-5-11-4-12(6-16)8-17(18,7-11)10-16/h2,11-12H,1,3-10H2,(H2,19,20,21,23)/t11-,12+,16?,17?
InChIKeyPMJQRLGESMUDQR-GKUGFIGPSA-N
XLogP2.28
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-bromoadamantane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-bromoadamantane-1-carboxylate (CID 7833156) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-bromoadamantane-1-carboxylate is C=CCNC(=O)NC(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The InChIKey is PMJQRLGESMUDQR-GKUGFIGPSA-N. The full InChI is InChI=1S/C17H23BrN2O4/c1-2-3-19-15(23)20-13(21)9-24-14(22)16-5-11-4-12(6-16)8-17(18,7-11)10-16/h2,11-12H,1,3-10H2,(H2,19,20,21,23)/t11-,12+,16?,17?.
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (5S,7R)-3-bromoadamantane-1-carboxylate has a molecular weight of 399.29 g/mol, XLogP of 2.28, 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] (5S,7R)-3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 7833156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).