[2-(4-bromoanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate

C19H21BrClNO3 — CID 98288431

IUPAC[2-(4-bromoanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1ccc(Br)cc1
InChIInChI=1S/C19H21BrClNO3/c20-14-1-3-15(4-2-14)22-16(23)10-25-17(24)18-6-12-5-13(7-18)9-19(21,8-12)11-18/h1-4,12-13H,5-11H2,(H,22,23)/t12-,13-,18?,19?/m1/s1
InChIKeyXCIZCCCCQCZQMG-NYYJTOMGSA-N
MW426.74 g/mol
LogP4.51
Rot. Bonds4

About [2-(4-bromoanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate

[2-(4-bromoanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 98288431) has the molecular formula C19H21BrClNO3 and a molecular weight of 426.74 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
PubChem CID98288431
Molecular FormulaC19H21BrClNO3
Molecular Weight426.74 g/mol
Exact Mass425.04
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1ccc(Br)cc1
InChIInChI=1S/C19H21BrClNO3/c20-14-1-3-15(4-2-14)22-16(23)10-25-17(24)18-6-12-5-13(7-18)9-19(21,8-12)11-18/h1-4,12-13H,5-11H2,(H,22,23)/t12-,13-,18?,19?/m1/s1
InChIKeyXCIZCCCCQCZQMG-NYYJTOMGSA-N
XLogP4.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.74
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 98592727
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843912
[2-(4-iodoanilino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate
CID 98590609
[2-(2-chloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7844088
[2-(2,4-dichloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7844136
[2-(4-acetamidoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4543424
[2-(4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415160
[2-(2,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448096
[2-(4-acetamidoanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4877219
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 4694012
[2-(4-carbamoylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 3894790
[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-chloroadamantane-1-carboxylate
CID 5202139

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate (CID 98288431) is [2-(4-bromoanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate is O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate?
The InChIKey is XCIZCCCCQCZQMG-NYYJTOMGSA-N. The full InChI is InChI=1S/C19H21BrClNO3/c20-14-1-3-15(4-2-14)22-16(23)10-25-17(24)18-6-12-5-13(7-18)9-19(21,8-12)11-18/h1-4,12-13H,5-11H2,(H,22,23)/t12-,13-,18?,19?/m1/s1.
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate?
[2-(4-bromoanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 426.74 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 98288431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).