1-O-tert-butyl 4-O-ethyl 4-[(5-chloro-2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate

C20H27ClN2O6 — CID 59165785

IUPAC1-O-tert-butyl 4-O-ethyl 4-[(5-chloro-2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1(Cc2cc(Cl)ccc2[N+](=O)[O-])CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H27ClN2O6/c1-5-28-17(24)20(13-14-12-15(21)6-7-16(14)23(26)27)8-10-22(11-9-20)18(25)29-19(2,3)4/h6-7,12H,5,8-11,13H2,1-4H3
InChIKeyFZJCCIZMBAUQQH-UHFFFAOYSA-N
MW426.90 g/mol
LogP4.37
Rot. Bonds5

About 1-O-tert-butyl 4-O-ethyl 4-[(5-chloro-2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 4-[(5-chloro-2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate (PubChem CID 59165785) has the molecular formula C20H27ClN2O6 and a molecular weight of 426.90 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 4-[(5-chloro-2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 4-[(5-chloro-2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate
PubChem CID59165785
Molecular FormulaC20H27ClN2O6
Molecular Weight426.90 g/mol
Exact Mass426.16
IUPAC Name1-O-tert-butyl 4-O-ethyl 4-[(5-chloro-2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1(Cc2cc(Cl)ccc2[N+](=O)[O-])CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H27ClN2O6/c1-5-28-17(24)20(13-14-12-15(21)6-7-16(14)23(26)27)8-10-22(11-9-20)18(25)29-19(2,3)4/h6-7,12H,5,8-11,13H2,1-4H3
InChIKeyFZJCCIZMBAUQQH-UHFFFAOYSA-N
XLogP4.37
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.37
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 4-O-ethyl 4-[(2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate
CID 54074348
3-[(5-chloro-2-nitrophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 113248966
1-O-tert-butyl 4-O-ethyl 4-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxylate
CID 171699825
tert-butyl 1-[[4-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 142755165
1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate
CID 162726373
1-O-tert-butyl 4-O-methyl 4-[(2,5-difluorophenyl)methyl]piperidine-1,4-dicarboxylate
CID 139524373
1-O-tert-butyl 4-O-ethyl 4-(2,2,2-trifluoroethyl)piperidine-1,4-dicarboxylate
CID 59527747
1-[(5-chloro-2-nitrophenyl)methyl]cycloheptane-1-carboxylic acid
CID 79555522
1-O-tert-butyl 4-O-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate;hydrochloride
CID 77230486
1-O-tert-butyl 4-O-ethyl 4-[2-(methylamino)ethyl]piperidine-1,4-dicarboxylate
CID 58893172
ethyl 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]acetate
CID 79423369
tert-butyl 4-amino-4-[(3-chlorophenyl)methyl]piperidine-1-carboxylate
CID 86276713

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-[(5-chloro-2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-[(5-chloro-2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate (CID 59165785) is 1-O-tert-butyl 4-O-ethyl 4-[(5-chloro-2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 4-[(5-chloro-2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 4-[(5-chloro-2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate is CCOC(=O)C1(Cc2cc(Cl)ccc2[N+](=O)[O-])CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 4-[(5-chloro-2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate?
The InChIKey is FZJCCIZMBAUQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O6/c1-5-28-17(24)20(13-14-12-15(21)6-7-16(14)23(26)27)8-10-22(11-9-20)18(25)29-19(2,3)4/h6-7,12H,5,8-11,13H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 4-[(5-chloro-2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 4-[(5-chloro-2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate has a molecular weight of 426.90 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 4-[(5-chloro-2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate is sourced from PubChem (CID 59165785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).