tert-butyl 4-(1-oxo-3-phenylpropan-2-yl)piperazine-1-carboxylate

C18H26N2O3 — CID 58786686

IUPACtert-butyl 4-(1-oxo-3-phenylpropan-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(C=O)Cc2ccccc2)CC1
InChIInChI=1S/C18H26N2O3/c1-18(2,3)23-17(22)20-11-9-19(10-12-20)16(14-21)13-15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3
InChIKeyPLUMGBBRVKWXID-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.35
Rot. Bonds4

About tert-butyl 4-(1-oxo-3-phenylpropan-2-yl)piperazine-1-carboxylate

tert-butyl 4-(1-oxo-3-phenylpropan-2-yl)piperazine-1-carboxylate (PubChem CID 58786686) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl 4-(1-oxo-3-phenylpropan-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-oxo-3-phenylpropan-2-yl)piperazine-1-carboxylate
PubChem CID58786686
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Nametert-butyl 4-(1-oxo-3-phenylpropan-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(C=O)Cc2ccccc2)CC1
InChIInChI=1S/C18H26N2O3/c1-18(2,3)23-17(22)20-11-9-19(10-12-20)16(14-21)13-15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3
InChIKeyPLUMGBBRVKWXID-UHFFFAOYSA-N
XLogP2.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-amino-3-phenylpropanoyl)piperazine-1-carboxylate
CID 22284452
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
(E,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-phenylbut-3-enoic acid
CID 7146137
tert-butyl 4-[(1R)-2-amino-1-phenylethyl]piperazine-1-carboxylate
CID 51623312
tert-butyl 4-(3-hydroxy-1-phenylpropyl)piperazine-1-carboxylate
CID 142661174
tert-butyl 4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]piperazine-1-carboxylate
CID 14723522
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate
CID 162093715
benzyl 2-formamidoacetate;ditert-butyl piperazine-1,4-dicarboxylate
CID 142005002
tert-butyl 4-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboxylate
CID 102417588
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
CID 110312066

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-oxo-3-phenylpropan-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-oxo-3-phenylpropan-2-yl)piperazine-1-carboxylate (CID 58786686) is tert-butyl 4-(1-oxo-3-phenylpropan-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-oxo-3-phenylpropan-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-oxo-3-phenylpropan-2-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(C=O)Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-(1-oxo-3-phenylpropan-2-yl)piperazine-1-carboxylate?
The InChIKey is PLUMGBBRVKWXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-18(2,3)23-17(22)20-11-9-19(10-12-20)16(14-21)13-15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3.
What are the key properties of tert-butyl 4-(1-oxo-3-phenylpropan-2-yl)piperazine-1-carboxylate?
tert-butyl 4-(1-oxo-3-phenylpropan-2-yl)piperazine-1-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-oxo-3-phenylpropan-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 58786686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).