ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-nitrophenyl]prop-2-enoyl]piperidine-2-carboxylate

C25H26N2O7 — CID 173202654

IUPACethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-nitrophenyl]prop-2-enoyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)/C=C/c1cccc([N+](=O)[O-])c1-c1ccc2c(c1)CCOO2
InChIInChI=1S/C25H26N2O7/c1-2-32-25(29)21-7-3-4-14-26(21)23(28)12-10-17-6-5-8-20(27(30)31)24(17)19-9-11-22-18(16-19)13-15-33-34-22/h5-6,8-12,16,21H,2-4,7,13-15H2,1H3/b12-10+
InChIKeyCAORJPHAAVKLSL-ZRDIBKRKSA-N
MW466.49 g/mol
LogP4.09
Rot. Bonds6

About ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-nitrophenyl]prop-2-enoyl]piperidine-2-carboxylate

ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-nitrophenyl]prop-2-enoyl]piperidine-2-carboxylate (PubChem CID 173202654) has the molecular formula C25H26N2O7 and a molecular weight of 466.49 g/mol. Its IUPAC name is ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-nitrophenyl]prop-2-enoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-nitrophenyl]prop-2-enoyl]piperidine-2-carboxylate
PubChem CID173202654
Molecular FormulaC25H26N2O7
Molecular Weight466.49 g/mol
Exact Mass466.17
IUPAC Nameethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-nitrophenyl]prop-2-enoyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)/C=C/c1cccc([N+](=O)[O-])c1-c1ccc2c(c1)CCOO2
InChIInChI=1S/C25H26N2O7/c1-2-32-25(29)21-7-3-4-14-26(21)23(28)12-10-17-6-5-8-20(27(30)31)24(17)19-9-11-22-18(16-19)13-15-33-34-22/h5-6,8-12,16,21H,2-4,7,13-15H2,1H3/b12-10+
InChIKeyCAORJPHAAVKLSL-ZRDIBKRKSA-N
XLogP4.09
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-nitrophenyl]prop-2-enoyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-nitrophenyl]prop-2-enoyl]piperidine-2-carboxylate (CID 173202654) is ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-nitrophenyl]prop-2-enoyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-nitrophenyl]prop-2-enoyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-nitrophenyl]prop-2-enoyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1C(=O)/C=C/c1cccc([N+](=O)[O-])c1-c1ccc2c(c1)CCOO2.
What is the InChIKey of ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-nitrophenyl]prop-2-enoyl]piperidine-2-carboxylate?
The InChIKey is CAORJPHAAVKLSL-ZRDIBKRKSA-N. The full InChI is InChI=1S/C25H26N2O7/c1-2-32-25(29)21-7-3-4-14-26(21)23(28)12-10-17-6-5-8-20(27(30)31)24(17)19-9-11-22-18(16-19)13-15-33-34-22/h5-6,8-12,16,21H,2-4,7,13-15H2,1H3/b12-10+.
What are the key properties of ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-nitrophenyl]prop-2-enoyl]piperidine-2-carboxylate?
ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-nitrophenyl]prop-2-enoyl]piperidine-2-carboxylate has a molecular weight of 466.49 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-nitrophenyl]prop-2-enoyl]piperidine-2-carboxylate is sourced from PubChem (CID 173202654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).