ethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate

C17H20N2O5 — CID 879588

IUPACethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C=Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H20N2O5/c1-2-24-17(21)14-8-10-18(11-9-14)16(20)7-6-13-4-3-5-15(12-13)19(22)23/h3-7,12,14H,2,8-11H2,1H3
InChIKeyJCUXVMAKJPLIEE-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.41
Rot. Bonds5

About ethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate

ethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate (PubChem CID 879588) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is ethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate
PubChem CID879588
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Nameethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C=Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H20N2O5/c1-2-24-17(21)14-8-10-18(11-9-14)16(20)7-6-13-4-3-5-15(12-13)19(22)23/h3-7,12,14H,2,8-11H2,1H3
InChIKeyJCUXVMAKJPLIEE-UHFFFAOYSA-N
XLogP2.41
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

ethyl N-[(3R)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-3-yl]carbamate
CID 94140903
4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide
CID 141126730
ethyl 4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]thiomorpholine-3-carboxylate
CID 18146571
(E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7040099
(E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682151
1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682150
1-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidin-2-one
CID 71848093
methyl 1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 74873411
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2568118
(E)-1-(4-methylsulfonylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 39688380
ethyl 1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate
CID 102603299
(Z)-3-(3-nitrophenyl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one
CID 98513021

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate (CID 879588) is ethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C=Cc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of ethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is JCUXVMAKJPLIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-2-24-17(21)14-8-10-18(11-9-14)16(20)7-6-13-4-3-5-15(12-13)19(22)23/h3-7,12,14H,2,8-11H2,1H3.
What are the key properties of ethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate?
ethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 879588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).