tert-butyl 4-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethyl]piperazine-1-carboxylate

C18H27N3O3 — CID 169084447

IUPACtert-butyl 4-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethyl]piperazine-1-carboxylate
SMILESCc1ccc(/C(CN2CCN(C(=O)OC(C)(C)C)CC2)=N\O)cc1
InChIInChI=1S/C18H27N3O3/c1-14-5-7-15(8-6-14)16(19-23)13-20-9-11-21(12-10-20)17(22)24-18(2,3)4/h5-8,23H,9-13H2,1-4H3/b19-16-
InChIKeyDBDHRGWJUVUIHT-MNDPQUGUSA-N
MW333.43 g/mol
LogP2.73
Rot. Bonds3

About tert-butyl 4-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethyl]piperazine-1-carboxylate

tert-butyl 4-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethyl]piperazine-1-carboxylate (PubChem CID 169084447) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl 4-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethyl]piperazine-1-carboxylate
PubChem CID169084447
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nametert-butyl 4-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethyl]piperazine-1-carboxylate
SMILESCc1ccc(/C(CN2CCN(C(=O)OC(C)(C)C)CC2)=N\O)cc1
InChIInChI=1S/C18H27N3O3/c1-14-5-7-15(8-6-14)16(19-23)13-20-9-11-21(12-10-20)17(22)24-18(2,3)4/h5-8,23H,9-13H2,1-4H3/b19-16-
InChIKeyDBDHRGWJUVUIHT-MNDPQUGUSA-N
XLogP2.73
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 157379950
4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate
CID 89003645
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 123222957
tert-butyl 4-[(2Z)-2-hydrazinylidene-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]piperazine-1-carboxylate
CID 75366588
tert-butyl 4-[2-(3-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171130205
tert-butyl 4-[2-[[4-[(Z)-1-hydroxy-3-oxopent-1-en-2-yl]phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 177055938
tert-butyl 4-[[4-[2-(4-methylphenyl)ethoxy]phenyl]methyl]piperazine-1-carboxylate
CID 123586414
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
CID 67048475
tert-butyl 4-[2-[[4-(2-ethoxy-2-oxoethyl)phenyl]methylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 177056390
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid
CID 171488527

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethyl]piperazine-1-carboxylate (CID 169084447) is tert-butyl 4-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethyl]piperazine-1-carboxylate is Cc1ccc(/C(CN2CCN(C(=O)OC(C)(C)C)CC2)=N\O)cc1.
What is the InChIKey of tert-butyl 4-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethyl]piperazine-1-carboxylate?
The InChIKey is DBDHRGWJUVUIHT-MNDPQUGUSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-14-5-7-15(8-6-14)16(19-23)13-20-9-11-21(12-10-20)17(22)24-18(2,3)4/h5-8,23H,9-13H2,1-4H3/b19-16-.
What are the key properties of tert-butyl 4-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethyl]piperazine-1-carboxylate?
tert-butyl 4-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethyl]piperazine-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 169084447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).