tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate

C23H34N4O6 — CID 168874453

IUPACtert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
SMILESCOc1cc(N2CCC(N3CCN(C(=O)OC(C)(C)C)CC3)CC2)c(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C23H34N4O6/c1-16(28)18-14-20(27(30)31)21(32-5)15-19(18)25-8-6-17(7-9-25)24-10-12-26(13-11-24)22(29)33-23(2,3)4/h14-15,17H,6-13H2,1-5H3
InChIKeyASZVXHPUEWWTFR-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.33
Rot. Bonds5

About tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 168874453) has the molecular formula C23H34N4O6 and a molecular weight of 462.55 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
PubChem CID168874453
Molecular FormulaC23H34N4O6
Molecular Weight462.55 g/mol
Exact Mass462.25
IUPAC Nametert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
SMILESCOc1cc(N2CCC(N3CCN(C(=O)OC(C)(C)C)CC3)CC2)c(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C23H34N4O6/c1-16(28)18-14-20(27(30)31)21(32-5)15-19(18)25-8-6-17(7-9-25)24-10-12-26(13-11-24)22(29)33-23(2,3)4/h14-15,17H,6-13H2,1-5H3
InChIKeyASZVXHPUEWWTFR-UHFFFAOYSA-N
XLogP3.33
TPSA105.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 58071495
tert-butyl 3-[[4-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 166095537
tert-butyl 4-[1-[4-nitro-3-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 59452658
tert-butyl 3-[3-(5-methoxy-2-methyl-4-nitrophenyl)-3,9-diazaspiro[5.5]undecan-9-yl]azetidine-1-carboxylate
CID 164853522
tert-butyl 4-[[4-(5-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 164853490
tert-butyl 4-[1-(2-methyl-8-nitro-1-oxo-3,4-dihydroisoquinolin-5-yl)piperidin-4-yl]piperazine-1-carboxylate
CID 59849170
tert-butyl 6-(2,5-dimethoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 178015628
1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine
CID 163617744
tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate
CID 86725397
1-[1-(azetidin-3-yl)piperidin-4-yl]-4-[1-(5-methoxy-2-methyl-4-nitrophenyl)piperidin-4-yl]piperazine
CID 164853481
tert-butyl 4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 176856640
tert-butyl 4-[1-[4-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 176856559

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate (CID 168874453) is tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate is COc1cc(N2CCC(N3CCN(C(=O)OC(C)(C)C)CC3)CC2)c(C(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate?
The InChIKey is ASZVXHPUEWWTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O6/c1-16(28)18-14-20(27(30)31)21(32-5)15-19(18)25-8-6-17(7-9-25)24-10-12-26(13-11-24)22(29)33-23(2,3)4/h14-15,17H,6-13H2,1-5H3.
What are the key properties of tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 168874453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).