tert-butyl 4-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]piperidine-1-carboxylate

C22H29N3O5 — CID 86813725

IUPACtert-butyl 4-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(c1ccccc1)N1C(=O)C(=O)N(CC2CCN(C(=O)OC(C)(C)C)CC2)C1=O
InChIInChI=1S/C22H29N3O5/c1-15(17-8-6-5-7-9-17)25-19(27)18(26)24(20(25)28)14-16-10-12-23(13-11-16)21(29)30-22(2,3)4/h5-9,15-16H,10-14H2,1-4H3
InChIKeyJKZLOIKWJOTXBC-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.19
Rot. Bonds4

About tert-butyl 4-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 86813725) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is tert-butyl 4-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID86813725
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Nametert-butyl 4-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(c1ccccc1)N1C(=O)C(=O)N(CC2CCN(C(=O)OC(C)(C)C)CC2)C1=O
InChIInChI=1S/C22H29N3O5/c1-15(17-8-6-5-7-9-17)25-19(27)18(26)24(20(25)28)14-16-10-12-23(13-11-16)21(29)30-22(2,3)4/h5-9,15-16H,10-14H2,1-4H3
InChIKeyJKZLOIKWJOTXBC-UHFFFAOYSA-N
XLogP3.19
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052
tert-butyl 4-(phenothiazin-10-ylmethyl)piperidine-1-carboxylate
CID 70077895
tert-butyl 4-[(2-oxo-3-phenyl-1,3-diazinan-1-yl)methyl]piperidine-1-carboxylate
CID 174334692
tert-butyl 4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]piperidine-1-carboxylate
CID 113257732
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 171070828
tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate
CID 138393461
tert-butyl 4-[(2-oxo-4-phenyl-1-pyridinyl)methyl]piperidine-1-carboxylate
CID 165142044
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]piperidine-1-carboxylate (CID 86813725) is tert-butyl 4-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]piperidine-1-carboxylate is CC(c1ccccc1)N1C(=O)C(=O)N(CC2CCN(C(=O)OC(C)(C)C)CC2)C1=O.
What is the InChIKey of tert-butyl 4-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is JKZLOIKWJOTXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-15(17-8-6-5-7-9-17)25-19(27)18(26)24(20(25)28)14-16-10-12-23(13-11-16)21(29)30-22(2,3)4/h5-9,15-16H,10-14H2,1-4H3.
What are the key properties of tert-butyl 4-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2,4,5-trioxo-3-(1-phenylethyl)imidazolidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 86813725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).