[(1S,3R)-5-carbamoyl-2-adamantyl] 3-(2-hydroxy-2-methylpropyl)-3-phenylpyrrolidine-1-carboxylate

C26H36N2O4 — CID 67480031

IUPAC[(1S,3R)-5-carbamoyl-2-adamantyl] 3-(2-hydroxy-2-methylpropyl)-3-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(O)CC1(c2ccccc2)CCN(C(=O)OC2[C@@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)C1
InChIInChI=1S/C26H36N2O4/c1-24(2,31)15-25(20-6-4-3-5-7-20)8-9-28(16-25)23(30)32-21-18-10-17-11-19(21)14-26(12-17,13-18)22(27)29/h3-7,17-19,21,31H,8-16H2,1-2H3,(H2,27,29)/t17?,18-,19+,21?,25?,26?
InChIKeyLCOXQRDZMIPSDL-ATIYKOTCSA-N
MW440.58 g/mol
LogP3.61
Rot. Bonds5

About [(1S,3R)-5-carbamoyl-2-adamantyl] 3-(2-hydroxy-2-methylpropyl)-3-phenylpyrrolidine-1-carboxylate

[(1S,3R)-5-carbamoyl-2-adamantyl] 3-(2-hydroxy-2-methylpropyl)-3-phenylpyrrolidine-1-carboxylate (PubChem CID 67480031) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is [(1S,3R)-5-carbamoyl-2-adamantyl] 3-(2-hydroxy-2-methylpropyl)-3-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(1S,3R)-5-carbamoyl-2-adamantyl] 3-(2-hydroxy-2-methylpropyl)-3-phenylpyrrolidine-1-carboxylate
PubChem CID67480031
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name[(1S,3R)-5-carbamoyl-2-adamantyl] 3-(2-hydroxy-2-methylpropyl)-3-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(O)CC1(c2ccccc2)CCN(C(=O)OC2[C@@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)C1
InChIInChI=1S/C26H36N2O4/c1-24(2,31)15-25(20-6-4-3-5-7-20)8-9-28(16-25)23(30)32-21-18-10-17-11-19(21)14-26(12-17,13-18)22(27)29/h3-7,17-19,21,31H,8-16H2,1-2H3,(H2,27,29)/t17?,18-,19+,21?,25?,26?
InChIKeyLCOXQRDZMIPSDL-ATIYKOTCSA-N
XLogP3.61
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-5-carbamoyl-2-adamantyl] 3-(2-hydroxy-2-methylpropyl)-3-phenylpyrrolidine-1-carboxylate?
The IUPAC name of [(1S,3R)-5-carbamoyl-2-adamantyl] 3-(2-hydroxy-2-methylpropyl)-3-phenylpyrrolidine-1-carboxylate (CID 67480031) is [(1S,3R)-5-carbamoyl-2-adamantyl] 3-(2-hydroxy-2-methylpropyl)-3-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for [(1S,3R)-5-carbamoyl-2-adamantyl] 3-(2-hydroxy-2-methylpropyl)-3-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for [(1S,3R)-5-carbamoyl-2-adamantyl] 3-(2-hydroxy-2-methylpropyl)-3-phenylpyrrolidine-1-carboxylate is CC(C)(O)CC1(c2ccccc2)CCN(C(=O)OC2[C@@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)C1.
What is the InChIKey of [(1S,3R)-5-carbamoyl-2-adamantyl] 3-(2-hydroxy-2-methylpropyl)-3-phenylpyrrolidine-1-carboxylate?
The InChIKey is LCOXQRDZMIPSDL-ATIYKOTCSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-24(2,31)15-25(20-6-4-3-5-7-20)8-9-28(16-25)23(30)32-21-18-10-17-11-19(21)14-26(12-17,13-18)22(27)29/h3-7,17-19,21,31H,8-16H2,1-2H3,(H2,27,29)/t17?,18-,19+,21?,25?,26?.
What are the key properties of [(1S,3R)-5-carbamoyl-2-adamantyl] 3-(2-hydroxy-2-methylpropyl)-3-phenylpyrrolidine-1-carboxylate?
[(1S,3R)-5-carbamoyl-2-adamantyl] 3-(2-hydroxy-2-methylpropyl)-3-phenylpyrrolidine-1-carboxylate has a molecular weight of 440.58 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-5-carbamoyl-2-adamantyl] 3-(2-hydroxy-2-methylpropyl)-3-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 67480031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).