[(1R)-5-carbamoyl-2-adamantyl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate

C22H35N3O5 — CID 66884734

IUPAC[(1R)-5-carbamoyl-2-adamantyl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(C(=O)OC2C3CC4C[C@@H]2CC(C(N)=O)(C4)C3)C1
InChIInChI=1S/C22H35N3O5/c1-21(2,3)30-19(27)24(4)16-5-6-25(12-16)20(28)29-17-14-7-13-8-15(17)11-22(9-13,10-14)18(23)26/h13-17H,5-12H2,1-4H3,(H2,23,26)/t13?,14-,15?,16?,17?,22?/m1/s1
InChIKeyWZRXVRYMVAKZCH-BHSPABRGSA-N
MW421.54 g/mol
LogP2.74
Rot. Bonds3

About [(1R)-5-carbamoyl-2-adamantyl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate

[(1R)-5-carbamoyl-2-adamantyl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 66884734) has the molecular formula C22H35N3O5 and a molecular weight of 421.54 g/mol. Its IUPAC name is [(1R)-5-carbamoyl-2-adamantyl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(1R)-5-carbamoyl-2-adamantyl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
PubChem CID66884734
Molecular FormulaC22H35N3O5
Molecular Weight421.54 g/mol
Exact Mass421.26
IUPAC Name[(1R)-5-carbamoyl-2-adamantyl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(C(=O)OC2C3CC4C[C@@H]2CC(C(N)=O)(C4)C3)C1
InChIInChI=1S/C22H35N3O5/c1-21(2,3)30-19(27)24(4)16-5-6-25(12-16)20(28)29-17-14-7-13-8-15(17)11-22(9-13,10-14)18(23)26/h13-17H,5-12H2,1-4H3,(H2,23,26)/t13?,14-,15?,16?,17?,22?/m1/s1
InChIKeyWZRXVRYMVAKZCH-BHSPABRGSA-N
XLogP2.74
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R)-5-carbamoyl-2-adamantyl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R)-5-carbamoyl-2-adamantyl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of [(1R)-5-carbamoyl-2-adamantyl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate (CID 66884734) is [(1R)-5-carbamoyl-2-adamantyl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for [(1R)-5-carbamoyl-2-adamantyl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for [(1R)-5-carbamoyl-2-adamantyl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate is CN(C(=O)OC(C)(C)C)C1CCN(C(=O)OC2C3CC4C[C@@H]2CC(C(N)=O)(C4)C3)C1.
What is the InChIKey of [(1R)-5-carbamoyl-2-adamantyl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is WZRXVRYMVAKZCH-BHSPABRGSA-N. The full InChI is InChI=1S/C22H35N3O5/c1-21(2,3)30-19(27)24(4)16-5-6-25(12-16)20(28)29-17-14-7-13-8-15(17)11-22(9-13,10-14)18(23)26/h13-17H,5-12H2,1-4H3,(H2,23,26)/t13?,14-,15?,16?,17?,22?/m1/s1.
What are the key properties of [(1R)-5-carbamoyl-2-adamantyl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate?
[(1R)-5-carbamoyl-2-adamantyl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-5-carbamoyl-2-adamantyl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66884734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).