1-O-tert-butyl 3-O-ethyl 3-(2-nitro-1-phenylethyl)piperidine-1,3-dicarboxylate

C21H30N2O6 — CID 71060376

IUPAC1-O-tert-butyl 3-O-ethyl 3-(2-nitro-1-phenylethyl)piperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1(C(C[N+](=O)[O-])c2ccccc2)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H30N2O6/c1-5-28-18(24)21(17(14-23(26)27)16-10-7-6-8-11-16)12-9-13-22(15-21)19(25)29-20(2,3)4/h6-8,10-11,17H,5,9,12-15H2,1-4H3
InChIKeyGKXZFTDOXUXSFK-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.63
Rot. Bonds6

About 1-O-tert-butyl 3-O-ethyl 3-(2-nitro-1-phenylethyl)piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 3-(2-nitro-1-phenylethyl)piperidine-1,3-dicarboxylate (PubChem CID 71060376) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 3-(2-nitro-1-phenylethyl)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 3-(2-nitro-1-phenylethyl)piperidine-1,3-dicarboxylate
PubChem CID71060376
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Name1-O-tert-butyl 3-O-ethyl 3-(2-nitro-1-phenylethyl)piperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1(C(C[N+](=O)[O-])c2ccccc2)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H30N2O6/c1-5-28-18(24)21(17(14-23(26)27)16-10-7-6-8-11-16)12-9-13-22(15-21)19(25)29-20(2,3)4/h6-8,10-11,17H,5,9,12-15H2,1-4H3
InChIKeyGKXZFTDOXUXSFK-UHFFFAOYSA-N
XLogP3.63
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-O-tert-butyl 3-O-ethyl 3-(2-amino-1-pyridin-3-ylethyl)piperidine-1,3-dicarboxylate
CID 71060655
1-O-tert-butyl 2-O-ethyl (2S)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-3-oxopyrrolidine-1,2-dicarboxylate
CID 132568265
1-O-benzyl 3-O-ethyl (3R)-3-propan-2-ylpiperidine-1,3-dicarboxylate
CID 97103556
tert-butyl (1R)-1-[(1S)-2-nitro-1-phenylethyl]-2-oxocyclopentane-1-carboxylate
CID 11631354
1-O-tert-butyl 3-O-ethyl (3R)-3-methylpiperidine-1,3-dicarboxylate
CID 86306952
1-O-tert-butyl 3-O-ethyl 3-hydroxypiperidine-1,3-dicarboxylate
CID 117273382
1-O-tert-butyl 3-O-ethyl (3R)-3-fluoropiperidine-1,3-dicarboxylate
CID 86334070
tert-butyl (3S)-3-benzyl-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 11792947
tert-butyl 3-methyl-3-[[[(1R)-1-phenylethyl]amino]methyl]piperidine-1-carboxylate
CID 134364509
1-O-tert-butyl 4-O-ethyl 4-[(2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate
CID 54074348
(3S)-3-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(1S)-1-phenylethanamine
CID 118704803
1-O-tert-butyl 3-O-ethyl 3-benzoylpiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl piperidine-1,3-dicarboxylate
CID 161233152

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-(2-nitro-1-phenylethyl)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-(2-nitro-1-phenylethyl)piperidine-1,3-dicarboxylate (CID 71060376) is 1-O-tert-butyl 3-O-ethyl 3-(2-nitro-1-phenylethyl)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 3-(2-nitro-1-phenylethyl)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 3-(2-nitro-1-phenylethyl)piperidine-1,3-dicarboxylate is CCOC(=O)C1(C(C[N+](=O)[O-])c2ccccc2)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 3-(2-nitro-1-phenylethyl)piperidine-1,3-dicarboxylate?
The InChIKey is GKXZFTDOXUXSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-5-28-18(24)21(17(14-23(26)27)16-10-7-6-8-11-16)12-9-13-22(15-21)19(25)29-20(2,3)4/h6-8,10-11,17H,5,9,12-15H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 3-(2-nitro-1-phenylethyl)piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 3-(2-nitro-1-phenylethyl)piperidine-1,3-dicarboxylate has a molecular weight of 406.48 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 3-(2-nitro-1-phenylethyl)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 71060376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).