ethyl 1-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxylate

C18H21F2NO4 — CID 55527912

IUPACethyl 1-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)/C=C/c2ccccc2OC(F)F)C1
InChIInChI=1S/C18H21F2NO4/c1-2-24-17(23)14-7-5-11-21(12-14)16(22)10-9-13-6-3-4-8-15(13)25-18(19)20/h3-4,6,8-10,14,18H,2,5,7,11-12H2,1H3/b10-9+
InChIKeyVGGPMLHLALAQJX-MDZDMXLPSA-N
MW353.37 g/mol
LogP3.10
Rot. Bonds6

About ethyl 1-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxylate

ethyl 1-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxylate (PubChem CID 55527912) has the molecular formula C18H21F2NO4 and a molecular weight of 353.37 g/mol. Its IUPAC name is ethyl 1-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxylate
PubChem CID55527912
Molecular FormulaC18H21F2NO4
Molecular Weight353.37 g/mol
Exact Mass353.14
IUPAC Nameethyl 1-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)/C=C/c2ccccc2OC(F)F)C1
InChIInChI=1S/C18H21F2NO4/c1-2-24-17(23)14-7-5-11-21(12-14)16(22)10-9-13-6-3-4-8-15(13)25-18(19)20/h3-4,6,8-10,14,18H,2,5,7,11-12H2,1H3/b10-9+
InChIKeyVGGPMLHLALAQJX-MDZDMXLPSA-N
XLogP3.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide
CID 75935188
3-(2-ethoxyphenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 102603213
4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
CID 72684452
1-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-N-phenylpiperidine-3-carboxamide
CID 42925478
ethyl (3S)-1-[(E)-but-2-enoyl]piperidine-3-carboxylate
CID 81344952
ethyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 5350759
ethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 885010
4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]morpholine-2-carboxamide
CID 78905990
(E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 24669754
N-[1-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidin-3-yl]-3-fluorobenzenesulfonamide
CID 72687890
ethyl 1-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperidine-3-carboxylate
CID 3430005
ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanyl-3-nitrophenyl]prop-2-enoyl]piperidine-3-carboxylate
CID 151891436

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxylate (CID 55527912) is ethyl 1-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)/C=C/c2ccccc2OC(F)F)C1.
What is the InChIKey of ethyl 1-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxylate?
The InChIKey is VGGPMLHLALAQJX-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H21F2NO4/c1-2-24-17(23)14-7-5-11-21(12-14)16(22)10-9-13-6-3-4-8-15(13)25-18(19)20/h3-4,6,8-10,14,18H,2,5,7,11-12H2,1H3/b10-9+.
What are the key properties of ethyl 1-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxylate?
ethyl 1-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxylate has a molecular weight of 353.37 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxylate is sourced from PubChem (CID 55527912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).