[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

C25H31ClN2O5 — CID 55391849

IUPAC[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCC(OC(=O)C1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C25H31ClN2O5/c1-14(22(30)27-19-4-2-18(26)3-5-19)33-23(31)21-9-20(29)13-28(21)24(32)25-10-15-6-16(11-25)8-17(7-15)12-25/h2-5,14-17,20-21,29H,6-13H2,1H3,(H,27,30)
InChIKeyUOGDVJBMBNJSFR-UHFFFAOYSA-N
MW474.99 g/mol
LogP3.39
Rot. Bonds5

About [1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55391849) has the molecular formula C25H31ClN2O5 and a molecular weight of 474.99 g/mol. Its IUPAC name is [1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55391849
Molecular FormulaC25H31ClN2O5
Molecular Weight474.99 g/mol
Exact Mass474.19
IUPAC Name[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCC(OC(=O)C1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C25H31ClN2O5/c1-14(22(30)27-19-4-2-18(26)3-5-19)33-23(31)21-9-20(29)13-28(21)24(32)25-10-15-6-16(11-25)8-17(7-15)12-25/h2-5,14-17,20-21,29H,6-13H2,1H3,(H,27,30)
InChIKeyUOGDVJBMBNJSFR-UHFFFAOYSA-N
XLogP3.39
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (CID 55391849) is [1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is CC(OC(=O)C1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is UOGDVJBMBNJSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O5/c1-14(22(30)27-19-4-2-18(26)3-5-19)33-23(31)21-9-20(29)13-28(21)24(32)25-10-15-6-16(11-25)8-17(7-15)12-25/h2-5,14-17,20-21,29H,6-13H2,1H3,(H,27,30).
What are the key properties of [1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 474.99 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55391849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).