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

C19H20Cl2FNO3 — CID 2078237

IUPAC[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1ccc(Cl)cc1F
InChIInChI=1S/C19H20Cl2FNO3/c20-13-1-2-15(14(22)4-13)23-16(24)9-26-17(25)18-5-11-3-12(6-18)8-19(21,7-11)10-18/h1-2,4,11-12H,3,5-10H2,(H,23,24)/t11-,12+,18?,19?
InChIKeySVEJVECWEZZMFC-ORMMXULVSA-N
MW400.28 g/mol
LogP4.54
Rot. Bonds4

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

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 2078237) has the molecular formula C19H20Cl2FNO3 and a molecular weight of 400.28 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
PubChem CID2078237
Molecular FormulaC19H20Cl2FNO3
Molecular Weight400.28 g/mol
Exact Mass399.08
IUPAC Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1ccc(Cl)cc1F
InChIInChI=1S/C19H20Cl2FNO3/c20-13-1-2-15(14(22)4-13)23-16(24)9-26-17(25)18-5-11-3-12(6-18)8-19(21,7-11)10-18/h1-2,4,11-12H,3,5-10H2,(H,23,24)/t11-,12+,18?,19?
InChIKeySVEJVECWEZZMFC-ORMMXULVSA-N
XLogP4.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 54.54
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-(4-chloro-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate (CID 2078237) is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate is O=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1ccc(Cl)cc1F.
What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The InChIKey is SVEJVECWEZZMFC-ORMMXULVSA-N. The full InChI is InChI=1S/C19H20Cl2FNO3/c20-13-1-2-15(14(22)4-13)23-16(24)9-26-17(25)18-5-11-3-12(6-18)8-19(21,7-11)10-18/h1-2,4,11-12H,3,5-10H2,(H,23,24)/t11-,12+,18?,19?.
What are the key properties of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate?
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 400.28 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 2078237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).