[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate

C19H21BrFNO4 — CID 2568137

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)Nc1ccc(Br)cc1F
InChIInChI=1S/C19H21BrFNO4/c20-13-1-2-15(14(21)4-13)22-16(23)9-26-17(24)18-5-11-3-12(6-18)8-19(25,7-11)10-18/h1-2,4,11-12,25H,3,5-10H2,(H,22,23)/t11-,12+,18?,19?
InChIKeyDDLPDIYWVWCNHP-ORMMXULVSA-N
MW426.28 g/mol
LogP3.40
Rot. Bonds4

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 2568137) has the molecular formula C19H21BrFNO4 and a molecular weight of 426.28 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID2568137
Molecular FormulaC19H21BrFNO4
Molecular Weight426.28 g/mol
Exact Mass425.06
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)Nc1ccc(Br)cc1F
InChIInChI=1S/C19H21BrFNO4/c20-13-1-2-15(14(21)4-13)22-16(23)9-26-17(24)18-5-11-3-12(6-18)8-19(25,7-11)10-18/h1-2,4,11-12,25H,3,5-10H2,(H,22,23)/t11-,12+,18?,19?
InChIKeyDDLPDIYWVWCNHP-ORMMXULVSA-N
XLogP3.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.28
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (CID 2568137) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is O=C(COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)Nc1ccc(Br)cc1F.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is DDLPDIYWVWCNHP-ORMMXULVSA-N. The full InChI is InChI=1S/C19H21BrFNO4/c20-13-1-2-15(14(21)4-13)22-16(23)9-26-17(24)18-5-11-3-12(6-18)8-19(25,7-11)10-18/h1-2,4,11-12,25H,3,5-10H2,(H,22,23)/t11-,12+,18?,19?.
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 426.28 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 2568137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).