1-O-(2-methylbutan-2-yl) 4-O-[4-[2-(4-nitrophenyl)propan-2-yloxycarbonyl]phenyl] piperidine-1,4-dicarboxylate

C28H34N2O8 — CID 170199921

IUPAC1-O-(2-methylbutan-2-yl) 4-O-[4-[2-(4-nitrophenyl)propan-2-yloxycarbonyl]phenyl] piperidine-1,4-dicarboxylate
SMILESCCC(C)(C)OC(=O)N1CCC(C(=O)Oc2ccc(C(=O)OC(C)(C)c3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C28H34N2O8/c1-6-27(2,3)38-26(33)29-17-15-20(16-18-29)24(31)36-23-13-7-19(8-14-23)25(32)37-28(4,5)21-9-11-22(12-10-21)30(34)35/h7-14,20H,6,15-18H2,1-5H3
InChIKeyZDPSIGOGIRKTSW-UHFFFAOYSA-N
MW526.59 g/mol
LogP5.63
Rot. Bonds8

About 1-O-(2-methylbutan-2-yl) 4-O-[4-[2-(4-nitrophenyl)propan-2-yloxycarbonyl]phenyl] piperidine-1,4-dicarboxylate

1-O-(2-methylbutan-2-yl) 4-O-[4-[2-(4-nitrophenyl)propan-2-yloxycarbonyl]phenyl] piperidine-1,4-dicarboxylate (PubChem CID 170199921) has the molecular formula C28H34N2O8 and a molecular weight of 526.59 g/mol. Its IUPAC name is 1-O-(2-methylbutan-2-yl) 4-O-[4-[2-(4-nitrophenyl)propan-2-yloxycarbonyl]phenyl] piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-(2-methylbutan-2-yl) 4-O-[4-[2-(4-nitrophenyl)propan-2-yloxycarbonyl]phenyl] piperidine-1,4-dicarboxylate
PubChem CID170199921
Molecular FormulaC28H34N2O8
Molecular Weight526.59 g/mol
Exact Mass526.23
IUPAC Name1-O-(2-methylbutan-2-yl) 4-O-[4-[2-(4-nitrophenyl)propan-2-yloxycarbonyl]phenyl] piperidine-1,4-dicarboxylate
SMILESCCC(C)(C)OC(=O)N1CCC(C(=O)Oc2ccc(C(=O)OC(C)(C)c3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=1S/C28H34N2O8/c1-6-27(2,3)38-26(33)29-17-15-20(16-18-29)24(31)36-23-13-7-19(8-14-23)25(32)37-28(4,5)21-9-11-22(12-10-21)30(34)35/h7-14,20H,6,15-18H2,1-5H3
InChIKeyZDPSIGOGIRKTSW-UHFFFAOYSA-N
XLogP5.63
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 55.63
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-O-ethyl 1-O-(4-nitrophenyl) piperidine-1,4-dicarboxylate
CID 70076614
(4-nitrophenyl) 1-carbamoylpiperidine-4-carboxylate
CID 22716634
(4-nitrophenyl) 1-(2-methoxy-2-oxoethyl)piperidine-4-carboxylate
CID 19391346
2-phenylpropan-2-yl 4-nitrobenzoate
CID 4207354
(4-nitrophenyl) 4-[ethyl(methyl)amino]piperidine-1-carboxylate
CID 59047422
ethyl 1-[2-(4-nitrophenoxy)propanoyl]piperidine-4-carboxylate
CID 17230843
tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine
CID 161229306
[tert-butyl(2-methylbutan-2-yl)amino] 4-nitrobenzoate
CID 145084820
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate
CID 158582888
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-4-carboxylate
CID 2943790
tert-butyl (3R)-3-methyl-3-[(4-nitrophenoxy)carbonylamino]azepane-1-carboxylate
CID 171613191
tert-butyl pyrrolidine-1-carboxylate;ethane;1-ethylsulfanyl-4-nitrobenzene
CID 143596230

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylbutan-2-yl) 4-O-[4-[2-(4-nitrophenyl)propan-2-yloxycarbonyl]phenyl] piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-(2-methylbutan-2-yl) 4-O-[4-[2-(4-nitrophenyl)propan-2-yloxycarbonyl]phenyl] piperidine-1,4-dicarboxylate (CID 170199921) is 1-O-(2-methylbutan-2-yl) 4-O-[4-[2-(4-nitrophenyl)propan-2-yloxycarbonyl]phenyl] piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-(2-methylbutan-2-yl) 4-O-[4-[2-(4-nitrophenyl)propan-2-yloxycarbonyl]phenyl] piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-(2-methylbutan-2-yl) 4-O-[4-[2-(4-nitrophenyl)propan-2-yloxycarbonyl]phenyl] piperidine-1,4-dicarboxylate is CCC(C)(C)OC(=O)N1CCC(C(=O)Oc2ccc(C(=O)OC(C)(C)c3ccc([N+](=O)[O-])cc3)cc2)CC1.
What is the InChIKey of 1-O-(2-methylbutan-2-yl) 4-O-[4-[2-(4-nitrophenyl)propan-2-yloxycarbonyl]phenyl] piperidine-1,4-dicarboxylate?
The InChIKey is ZDPSIGOGIRKTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O8/c1-6-27(2,3)38-26(33)29-17-15-20(16-18-29)24(31)36-23-13-7-19(8-14-23)25(32)37-28(4,5)21-9-11-22(12-10-21)30(34)35/h7-14,20H,6,15-18H2,1-5H3.
What are the key properties of 1-O-(2-methylbutan-2-yl) 4-O-[4-[2-(4-nitrophenyl)propan-2-yloxycarbonyl]phenyl] piperidine-1,4-dicarboxylate?
1-O-(2-methylbutan-2-yl) 4-O-[4-[2-(4-nitrophenyl)propan-2-yloxycarbonyl]phenyl] piperidine-1,4-dicarboxylate has a molecular weight of 526.59 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylbutan-2-yl) 4-O-[4-[2-(4-nitrophenyl)propan-2-yloxycarbonyl]phenyl] piperidine-1,4-dicarboxylate is sourced from PubChem (CID 170199921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).