tert-butyl (2S)-2-[formyloxy-(4-phenylpiperazin-1-yl)methyl]-4-methylpiperazine-1-carboxylate

C22H34N4O4 — CID 87209520

IUPACtert-butyl (2S)-2-[formyloxy-(4-phenylpiperazin-1-yl)methyl]-4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)OC(C)(C)C)[C@H](C(OC=O)N2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C22H34N4O4/c1-22(2,3)30-21(28)26-15-10-23(4)16-19(26)20(29-17-27)25-13-11-24(12-14-25)18-8-6-5-7-9-18/h5-9,17,19-20H,10-16H2,1-4H3/t19-,20?/m0/s1
InChIKeyZNEPPHNWHJJSTO-XJDOXCRVSA-N
MW418.54 g/mol
LogP1.86
Rot. Bonds5

About tert-butyl (2S)-2-[formyloxy-(4-phenylpiperazin-1-yl)methyl]-4-methylpiperazine-1-carboxylate

tert-butyl (2S)-2-[formyloxy-(4-phenylpiperazin-1-yl)methyl]-4-methylpiperazine-1-carboxylate (PubChem CID 87209520) has the molecular formula C22H34N4O4 and a molecular weight of 418.54 g/mol. Its IUPAC name is tert-butyl (2S)-2-[formyloxy-(4-phenylpiperazin-1-yl)methyl]-4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[formyloxy-(4-phenylpiperazin-1-yl)methyl]-4-methylpiperazine-1-carboxylate
PubChem CID87209520
Molecular FormulaC22H34N4O4
Molecular Weight418.54 g/mol
Exact Mass418.26
IUPAC Nametert-butyl (2S)-2-[formyloxy-(4-phenylpiperazin-1-yl)methyl]-4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)OC(C)(C)C)[C@H](C(OC=O)N2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C22H34N4O4/c1-22(2,3)30-21(28)26-15-10-23(4)16-19(26)20(29-17-27)25-13-11-24(12-14-25)18-8-6-5-7-9-18/h5-9,17,19-20H,10-16H2,1-4H3/t19-,20?/m0/s1
InChIKeyZNEPPHNWHJJSTO-XJDOXCRVSA-N
XLogP1.86
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]-formyloxymethyl]morpholine-4-carboxylate
CID 87209521
4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073035
4-[3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 75088558
tert-butyl 4-(4-aminophenyl)-2-(difluoromethyl)piperazine-1-carboxylate
CID 145440850
tert-butyl (2S)-2-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 55938893
tert-butyl (2S)-4-benzyl-2-propan-2-ylpiperazine-1-carboxylate
CID 97290469
tert-butyl (2S)-2-methyl-4-[(1S)-1-thiophen-2-ylethyl]piperazine-1-carboxylate
CID 97175637
ditert-butyl 5-(4-formylphenyl)-1,2,5-triazepane-1,2-dicarboxylate
CID 59531587
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468
tert-butyl 2-(1-anilinoethyl)pyrrolidine-1-carboxylate
CID 102537736
(2S,5S)-5-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 90085923
(5R)-5-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 154705485

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[formyloxy-(4-phenylpiperazin-1-yl)methyl]-4-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[formyloxy-(4-phenylpiperazin-1-yl)methyl]-4-methylpiperazine-1-carboxylate (CID 87209520) is tert-butyl (2S)-2-[formyloxy-(4-phenylpiperazin-1-yl)methyl]-4-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[formyloxy-(4-phenylpiperazin-1-yl)methyl]-4-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[formyloxy-(4-phenylpiperazin-1-yl)methyl]-4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)OC(C)(C)C)[C@H](C(OC=O)N2CCN(c3ccccc3)CC2)C1.
What is the InChIKey of tert-butyl (2S)-2-[formyloxy-(4-phenylpiperazin-1-yl)methyl]-4-methylpiperazine-1-carboxylate?
The InChIKey is ZNEPPHNWHJJSTO-XJDOXCRVSA-N. The full InChI is InChI=1S/C22H34N4O4/c1-22(2,3)30-21(28)26-15-10-23(4)16-19(26)20(29-17-27)25-13-11-24(12-14-25)18-8-6-5-7-9-18/h5-9,17,19-20H,10-16H2,1-4H3/t19-,20?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[formyloxy-(4-phenylpiperazin-1-yl)methyl]-4-methylpiperazine-1-carboxylate?
tert-butyl (2S)-2-[formyloxy-(4-phenylpiperazin-1-yl)methyl]-4-methylpiperazine-1-carboxylate has a molecular weight of 418.54 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[formyloxy-(4-phenylpiperazin-1-yl)methyl]-4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 87209520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).