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

C19H20BrF2NO3 — CID 2381002

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1cc(F)ccc1F
InChIInChI=1S/C19H20BrF2NO3/c20-19-7-11-3-12(8-19)6-18(5-11,10-19)17(25)26-9-16(24)23-15-4-13(21)1-2-14(15)22/h1-2,4,11-12H,3,5-10H2,(H,23,24)/t11-,12+,18?,19?
InChIKeyQOAVYFGUAJKQER-ORMMXULVSA-N
MW428.27 g/mol
LogP4.18
Rot. Bonds4

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

[2-(2,5-difluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate (PubChem CID 2381002) has the molecular formula C19H20BrF2NO3 and a molecular weight of 428.27 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
PubChem CID2381002
Molecular FormulaC19H20BrF2NO3
Molecular Weight428.27 g/mol
Exact Mass427.06
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1cc(F)ccc1F
InChIInChI=1S/C19H20BrF2NO3/c20-19-7-11-3-12(8-19)6-18(5-11,10-19)17(25)26-9-16(24)23-15-4-13(21)1-2-14(15)22/h1-2,4,11-12H,3,5-10H2,(H,23,24)/t11-,12+,18?,19?
InChIKeyQOAVYFGUAJKQER-ORMMXULVSA-N
XLogP4.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.27
LogP ≤ 54.18
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-(4-Carbamoylanilino)-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate
CID 4211830
(2-Anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate
CID 4620225
[2-(3-Fluoroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 16304554
1-(4-Fluoroanilino)-1-oxopropan-2-yl cyclohexylacetate
CID 24979310
2-(2-Fluoroanilino)-2-oxoethyl 1-adamantanecarboxylate
CID 5008790
[2-(3-Fluoroanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2370397
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate
CID 3554739
[2-(2,6-Difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 4165511
[2-(3-Fluoroanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2385792
[2-(4-Morpholin-4-ylanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 3508300
[2-(3-Bromoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4028690
[1-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-bromoadamantane-1-carboxylate
CID 4994208

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate (CID 2381002) is [2-(2,5-difluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate is O=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1cc(F)ccc1F.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
The InChIKey is QOAVYFGUAJKQER-ORMMXULVSA-N. The full InChI is InChI=1S/C19H20BrF2NO3/c20-19-7-11-3-12(8-19)6-18(5-11,10-19)17(25)26-9-16(24)23-15-4-13(21)1-2-14(15)22/h1-2,4,11-12H,3,5-10H2,(H,23,24)/t11-,12+,18?,19?.
What are the key properties of [2-(2,5-difluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate?
[2-(2,5-difluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate has a molecular weight of 428.27 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 2381002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).