methyl (2S,4R)-1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate

C20H27N3O6 — CID 9238459

IUPACmethyl (2S,4R)-1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1CN1C(=O)C(=O)N(C23CC4CC(CC(C4)C2)C3)C1=O
InChIInChI=1S/C20H27N3O6/c1-29-18(27)15-5-14(24)9-21(15)10-22-16(25)17(26)23(19(22)28)20-6-11-2-12(7-20)4-13(3-11)8-20/h11-15,24H,2-10H2,1H3/t11?,12?,13?,14-,15+,20?/m1/s1
InChIKeyNKLHWDDJALZWMP-IZBNREROSA-N
MW405.45 g/mol
LogP0.31
Rot. Bonds4

About methyl (2S,4R)-1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 9238459) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is methyl (2S,4R)-1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID9238459
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Namemethyl (2S,4R)-1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1CN1C(=O)C(=O)N(C23CC4CC(CC(C4)C2)C3)C1=O
InChIInChI=1S/C20H27N3O6/c1-29-18(27)15-5-14(24)9-21(15)10-22-16(25)17(26)23(19(22)28)20-6-11-2-12(7-20)4-13(3-11)8-20/h11-15,24H,2-10H2,1H3/t11?,12?,13?,14-,15+,20?/m1/s1
InChIKeyNKLHWDDJALZWMP-IZBNREROSA-N
XLogP0.31
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze methyl (2S,4R)-1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

CID 9238450
CID 9238450
CID 9238451
CID 9238451
CID 9238458
CID 9238458
CID 16768933
CID 16768933
CID 55943710
CID 55943710
CID 120235914
CID 120235914

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate (CID 9238459) is methyl (2S,4R)-1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1CN1C(=O)C(=O)N(C23CC4CC(CC(C4)C2)C3)C1=O.
What is the InChIKey of methyl (2S,4R)-1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is NKLHWDDJALZWMP-IZBNREROSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-29-18(27)15-5-14(24)9-21(15)10-22-16(25)17(26)23(19(22)28)20-6-11-2-12(7-20)4-13(3-11)8-20/h11-15,24H,2-10H2,1H3/t11?,12?,13?,14-,15+,20?/m1/s1.
What are the key properties of methyl (2S,4R)-1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[[3-(1-adamantyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 9238459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).