tert-butyl 4-[3-amino-4-methoxycarbonyl-2-(oxetan-3-yliminomethyl)phenyl]piperazine-1-carboxylate

C21H30N4O5 — CID 176741633

IUPACtert-butyl 4-[3-amino-4-methoxycarbonyl-2-(oxetan-3-yliminomethyl)phenyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(/C=N/C2COC2)c1N
InChIInChI=1S/C21H30N4O5/c1-21(2,3)30-20(27)25-9-7-24(8-10-25)17-6-5-15(19(26)28-4)18(22)16(17)11-23-14-12-29-13-14/h5-6,11,14H,7-10,12-13,22H2,1-4H3/b23-11+
InChIKeyFKGOGHKORFDOKR-FOKLQQMPSA-N
MW418.49 g/mol
LogP1.93
Rot. Bonds4

About tert-butyl 4-[3-amino-4-methoxycarbonyl-2-(oxetan-3-yliminomethyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-amino-4-methoxycarbonyl-2-(oxetan-3-yliminomethyl)phenyl]piperazine-1-carboxylate (PubChem CID 176741633) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-4-methoxycarbonyl-2-(oxetan-3-yliminomethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-amino-4-methoxycarbonyl-2-(oxetan-3-yliminomethyl)phenyl]piperazine-1-carboxylate
PubChem CID176741633
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Nametert-butyl 4-[3-amino-4-methoxycarbonyl-2-(oxetan-3-yliminomethyl)phenyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(/C=N/C2COC2)c1N
InChIInChI=1S/C21H30N4O5/c1-21(2,3)30-20(27)25-9-7-24(8-10-25)17-6-5-15(19(26)28-4)18(22)16(17)11-23-14-12-29-13-14/h5-6,11,14H,7-10,12-13,22H2,1-4H3/b23-11+
InChIKeyFKGOGHKORFDOKR-FOKLQQMPSA-N
XLogP1.93
TPSA106.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(ethyliminomethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 176741560
tert-butyl 4-[3-amino-4-carbamoyl-2-(2-methoxyethyliminomethyl)phenyl]piperazine-1-carboxylate
CID 176741555
methyl 1-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzotriazole-4-carboxylate
CID 167501085
tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate
CID 71623656
tert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate
CID 171508754
tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
CID 67048475
tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 134481570
tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
CID 70581857
tert-butyl 4-[3-amino-4-[(8-chloro-2-methylimidazo[1,2-a]pyrazin-6-yl)carbamoyl]-2-(ethyliminomethyl)phenyl]piperazine-1-carboxylate
CID 176741514
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
2-formyl-3-(2-methoxyethoxy)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 134582851
4-(2-amino-3-methoxycarbonylphenyl)piperazine-1-carboxylic acid
CID 176889718

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-amino-4-methoxycarbonyl-2-(oxetan-3-yliminomethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-amino-4-methoxycarbonyl-2-(oxetan-3-yliminomethyl)phenyl]piperazine-1-carboxylate (CID 176741633) is tert-butyl 4-[3-amino-4-methoxycarbonyl-2-(oxetan-3-yliminomethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-amino-4-methoxycarbonyl-2-(oxetan-3-yliminomethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-amino-4-methoxycarbonyl-2-(oxetan-3-yliminomethyl)phenyl]piperazine-1-carboxylate is COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(/C=N/C2COC2)c1N.
What is the InChIKey of tert-butyl 4-[3-amino-4-methoxycarbonyl-2-(oxetan-3-yliminomethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is FKGOGHKORFDOKR-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-21(2,3)30-20(27)25-9-7-24(8-10-25)17-6-5-15(19(26)28-4)18(22)16(17)11-23-14-12-29-13-14/h5-6,11,14H,7-10,12-13,22H2,1-4H3/b23-11+.
What are the key properties of tert-butyl 4-[3-amino-4-methoxycarbonyl-2-(oxetan-3-yliminomethyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-amino-4-methoxycarbonyl-2-(oxetan-3-yliminomethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-amino-4-methoxycarbonyl-2-(oxetan-3-yliminomethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 176741633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).