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

C20H24BrNO3 — CID 7833182

IUPAC[2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESCc1cccc(NC(=O)COC(=O)C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)c1
InChIInChI=1S/C20H24BrNO3/c1-13-3-2-4-16(5-13)22-17(23)11-25-18(24)19-7-14-6-15(8-19)10-20(21,9-14)12-19/h2-5,14-15H,6-12H2,1H3,(H,22,23)/t14-,15+,19?,20?
InChIKeyVIZWAYRKOWBXKC-JNKARSBBSA-N
MW406.32 g/mol
LogP4.21
Rot. Bonds4

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

[2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate (PubChem CID 7833182) has the molecular formula C20H24BrNO3 and a molecular weight of 406.32 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
PubChem CID7833182
Molecular FormulaC20H24BrNO3
Molecular Weight406.32 g/mol
Exact Mass405.09
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESCc1cccc(NC(=O)COC(=O)C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)c1
InChIInChI=1S/C20H24BrNO3/c1-13-3-2-4-16(5-13)22-17(23)11-25-18(24)19-7-14-6-15(8-19)10-20(21,9-14)12-19/h2-5,14-15H,6-12H2,1H3,(H,22,23)/t14-,15+,19?,20?
InChIKeyVIZWAYRKOWBXKC-JNKARSBBSA-N
XLogP4.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate (CID 7833182) is [2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate is Cc1cccc(NC(=O)COC(=O)C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The InChIKey is VIZWAYRKOWBXKC-JNKARSBBSA-N. The full InChI is InChI=1S/C20H24BrNO3/c1-13-3-2-4-16(5-13)22-17(23)11-25-18(24)19-7-14-6-15(8-19)10-20(21,9-14)12-19/h2-5,14-15H,6-12H2,1H3,(H,22,23)/t14-,15+,19?,20?.
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
[2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate has a molecular weight of 406.32 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 7833182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).