[2-(methylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate

C15H21BrN2O4 — CID 7414986

IUPAC[2-(methylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESCNC(=O)NC(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C15H21BrN2O4/c1-17-13(21)18-11(19)7-22-12(20)14-3-9-2-10(4-14)6-15(16,5-9)8-14/h9-10H,2-8H2,1H3,(H2,17,18,19,21)/t9-,10+,14?,15?
InChIKeyYKCGKDWDDPJHAZ-SEGBCRLWSA-N
MW373.25 g/mol
LogP1.72
Rot. Bonds3

About [2-(methylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate

[2-(methylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate (PubChem CID 7414986) has the molecular formula C15H21BrN2O4 and a molecular weight of 373.25 g/mol. Its IUPAC name is [2-(methylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(methylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
PubChem CID7414986
Molecular FormulaC15H21BrN2O4
Molecular Weight373.25 g/mol
Exact Mass372.07
IUPAC Name[2-(methylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESCNC(=O)NC(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C15H21BrN2O4/c1-17-13(21)18-11(19)7-22-12(20)14-3-9-2-10(4-14)6-15(16,5-9)8-14/h9-10H,2-8H2,1H3,(H2,17,18,19,21)/t9-,10+,14?,15?
InChIKeyYKCGKDWDDPJHAZ-SEGBCRLWSA-N
XLogP1.72
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(methylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-(methylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate (CID 7414986) is [2-(methylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-(methylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-(methylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate is CNC(=O)NC(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2.
What is the InChIKey of [2-(methylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The InChIKey is YKCGKDWDDPJHAZ-SEGBCRLWSA-N. The full InChI is InChI=1S/C15H21BrN2O4/c1-17-13(21)18-11(19)7-22-12(20)14-3-9-2-10(4-14)6-15(16,5-9)8-14/h9-10H,2-8H2,1H3,(H2,17,18,19,21)/t9-,10+,14?,15?.
What are the key properties of [2-(methylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
[2-(methylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate has a molecular weight of 373.25 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 7414986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).