tert-butyl 4-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-phenyl-1,2-oxazole-3-carbaldehyde

C38H50N6O7 — CID 161386407

IUPACtert-butyl 4-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-phenyl-1,2-oxazole-3-carbaldehyde
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(-c3ccccc3)on2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=Cc1cc(-c2ccccc2)on1
InChIInChI=1S/C19H25N3O3.C10H7NO2.C9H18N2O2/c1-19(2,3)24-18(23)22-11-9-21(10-12-22)14-16-13-17(25-20-16)15-7-5-4-6-8-15;12-7-9-6-10(13-11-9)8-4-2-1-3-5-8;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h4-8,13H,9-12,14H2,1-3H3;1-7H;10H,4-7H2,1-3H3
InChIKeyVSKFTXFLZBPPAY-UHFFFAOYSA-N
MW702.85 g/mol
LogP6.38
Rot. Bonds5

About tert-butyl 4-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-phenyl-1,2-oxazole-3-carbaldehyde

tert-butyl 4-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-phenyl-1,2-oxazole-3-carbaldehyde (PubChem CID 161386407) has the molecular formula C38H50N6O7 and a molecular weight of 702.85 g/mol. Its IUPAC name is tert-butyl 4-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-phenyl-1,2-oxazole-3-carbaldehyde.

Molecular Properties

Compound Nametert-butyl 4-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-phenyl-1,2-oxazole-3-carbaldehyde
PubChem CID161386407
Molecular FormulaC38H50N6O7
Molecular Weight702.85 g/mol
Exact Mass702.37
IUPAC Nametert-butyl 4-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-phenyl-1,2-oxazole-3-carbaldehyde
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(-c3ccccc3)on2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=Cc1cc(-c2ccccc2)on1
InChIInChI=1S/C19H25N3O3.C10H7NO2.C9H18N2O2/c1-19(2,3)24-18(23)22-11-9-21(10-12-22)14-16-13-17(25-20-16)15-7-5-4-6-8-15;12-7-9-6-10(13-11-9)8-4-2-1-3-5-8;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h4-8,13H,9-12,14H2,1-3H3;1-7H;10H,4-7H2,1-3H3
InChIKeyVSKFTXFLZBPPAY-UHFFFAOYSA-N
XLogP6.38
TPSA143.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.85
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-phenyl-1,2-oxazole-3-carbaldehyde 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

tert-butyl 4-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxylate;methane
CID 162185252
tert-butyl 4-[(3-phenyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3-phenyl-1-propan-2-ylpyrazole-4-carbaldehyde
CID 158833733
naphthalene-2-carbaldehyde;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;tritert-butyl 10-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate;tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 159230931
tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine
CID 157205694
5-bromopyridin-1-ium-2-carbaldehyde;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 158430063
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]piperazine-1-carboxylate
CID 70975537
2-(bromomethyl)-1,3-dichlorobenzene;tert-butyl 4-[(2,6-dichlorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[(2,6-dichlorophenyl)methyl]piperazine
CID 158128069
butane;tert-butyl piperazine-1-carboxylate
CID 170170212
2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142939665
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[[6-(chloromethyl)-2-pyridinyl]methyl]piperazine-1-carboxylate
CID 58105228

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-phenyl-1,2-oxazole-3-carbaldehyde?
The IUPAC name of tert-butyl 4-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-phenyl-1,2-oxazole-3-carbaldehyde (CID 161386407) is tert-butyl 4-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-phenyl-1,2-oxazole-3-carbaldehyde.
What is the SMILES notation for tert-butyl 4-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-phenyl-1,2-oxazole-3-carbaldehyde?
The canonical SMILES for tert-butyl 4-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-phenyl-1,2-oxazole-3-carbaldehyde is CC(C)(C)OC(=O)N1CCN(Cc2cc(-c3ccccc3)on2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=Cc1cc(-c2ccccc2)on1.
What is the InChIKey of tert-butyl 4-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-phenyl-1,2-oxazole-3-carbaldehyde?
The InChIKey is VSKFTXFLZBPPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3.C10H7NO2.C9H18N2O2/c1-19(2,3)24-18(23)22-11-9-21(10-12-22)14-16-13-17(25-20-16)15-7-5-4-6-8-15;12-7-9-6-10(13-11-9)8-4-2-1-3-5-8;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h4-8,13H,9-12,14H2,1-3H3;1-7H;10H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-phenyl-1,2-oxazole-3-carbaldehyde?
tert-butyl 4-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-phenyl-1,2-oxazole-3-carbaldehyde has a molecular weight of 702.85 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-phenyl-1,2-oxazole-3-carbaldehyde is sourced from PubChem (CID 161386407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).