1-O-[(2-methyl-6-nitrophenyl)methyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] piperidine-1,4-dicarboxylate

C21H26N2O8 — CID 118029137

IUPAC1-O-[(2-methyl-6-nitrophenyl)methyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] piperidine-1,4-dicarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C1CCN(C(=O)OCc2c(C)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H26N2O8/c1-14(2)19(24)29-11-12-30-20(25)16-7-9-22(10-8-16)21(26)31-13-17-15(3)5-4-6-18(17)23(27)28/h4-6,16H,1,7-13H2,2-3H3
InChIKeyPKZMDJPQSSBITG-UHFFFAOYSA-N
MW434.45 g/mol
LogP2.91
Rot. Bonds8

About 1-O-[(2-methyl-6-nitrophenyl)methyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] piperidine-1,4-dicarboxylate

1-O-[(2-methyl-6-nitrophenyl)methyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] piperidine-1,4-dicarboxylate (PubChem CID 118029137) has the molecular formula C21H26N2O8 and a molecular weight of 434.45 g/mol. Its IUPAC name is 1-O-[(2-methyl-6-nitrophenyl)methyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-[(2-methyl-6-nitrophenyl)methyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] piperidine-1,4-dicarboxylate
PubChem CID118029137
Molecular FormulaC21H26N2O8
Molecular Weight434.45 g/mol
Exact Mass434.17
IUPAC Name1-O-[(2-methyl-6-nitrophenyl)methyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] piperidine-1,4-dicarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C1CCN(C(=O)OCc2c(C)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H26N2O8/c1-14(2)19(24)29-11-12-30-20(25)16-7-9-22(10-8-16)21(26)31-13-17-15(3)5-4-6-18(17)23(27)28/h4-6,16H,1,7-13H2,2-3H3
InChIKeyPKZMDJPQSSBITG-UHFFFAOYSA-N
XLogP2.91
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2,6-dinitrophenyl)methyl 2-methylprop-2-enoate
CID 88709491
ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate
CID 22380652
4-O-ethyl 1-O-(4-nitrophenyl) piperidine-1,4-dicarboxylate
CID 70076614
ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 60631682
2-(cyclopentyloxymethyl)-1-methyl-3-nitrobenzene
CID 122651735
bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate
CID 87193432
ethyl 1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-4-carboxylate
CID 4808933
ethyl 1-[2-(2-nitrobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 9454739
(4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate
CID 78764011
methyl 1-(2-methyl-6-nitrophenyl)pyrrolidine-3-carboxylate
CID 78918362
[2-(2-nitroanilino)-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 46812419
ethyl 1-(2-cyano-6-nitrophenyl)piperidine-4-carboxylate
CID 171316301

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2-methyl-6-nitrophenyl)methyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-[(2-methyl-6-nitrophenyl)methyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] piperidine-1,4-dicarboxylate (CID 118029137) is 1-O-[(2-methyl-6-nitrophenyl)methyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-[(2-methyl-6-nitrophenyl)methyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-[(2-methyl-6-nitrophenyl)methyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] piperidine-1,4-dicarboxylate is C=C(C)C(=O)OCCOC(=O)C1CCN(C(=O)OCc2c(C)cccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-O-[(2-methyl-6-nitrophenyl)methyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] piperidine-1,4-dicarboxylate?
The InChIKey is PKZMDJPQSSBITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O8/c1-14(2)19(24)29-11-12-30-20(25)16-7-9-22(10-8-16)21(26)31-13-17-15(3)5-4-6-18(17)23(27)28/h4-6,16H,1,7-13H2,2-3H3.
What are the key properties of 1-O-[(2-methyl-6-nitrophenyl)methyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] piperidine-1,4-dicarboxylate?
1-O-[(2-methyl-6-nitrophenyl)methyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] piperidine-1,4-dicarboxylate has a molecular weight of 434.45 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2-methyl-6-nitrophenyl)methyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] piperidine-1,4-dicarboxylate is sourced from PubChem (CID 118029137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).