ethyl 1-[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate

C19H22FN3O3 — CID 108831217

IUPACethyl 1-[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C(C#N)=C\NCc2ccccc2F)CC1
InChIInChI=1S/C19H22FN3O3/c1-2-26-19(25)14-7-9-23(10-8-14)18(24)16(11-21)13-22-12-15-5-3-4-6-17(15)20/h3-6,13-14,22H,2,7-10,12H2,1H3/b16-13-
InChIKeyLREHIQPDRSFKOR-SSZFMOIBSA-N
MW359.40 g/mol
LogP2.12
Rot. Bonds6

About ethyl 1-[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate

ethyl 1-[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate (PubChem CID 108831217) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is ethyl 1-[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate
PubChem CID108831217
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Nameethyl 1-[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C(C#N)=C\NCc2ccccc2F)CC1
InChIInChI=1S/C19H22FN3O3/c1-2-26-19(25)14-7-9-23(10-8-14)18(24)16(11-21)13-22-12-15-5-3-4-6-17(15)20/h3-6,13-14,22H,2,7-10,12H2,1H3/b16-13-
InChIKeyLREHIQPDRSFKOR-SSZFMOIBSA-N
XLogP2.12
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(Z)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831291
ethyl 1-[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831281
ethyl 1-[(Z)-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831262
ethyl 1-[(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831229
ethyl 1-[(Z)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831296
ethyl 1-[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831245
ethyl 1-[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
CID 108831300
ethyl 1-[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831144
ethyl 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831251
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(2-fluorophenyl)methylamino]prop-2-enenitrile
CID 108861657
ethyl 1-[(Z)-2-cyano-3-(3-ethoxypropylamino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831001
ethyl 1-[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831135

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate (CID 108831217) is ethyl 1-[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)/C(C#N)=C\NCc2ccccc2F)CC1.
What is the InChIKey of ethyl 1-[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is LREHIQPDRSFKOR-SSZFMOIBSA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-2-26-19(25)14-7-9-23(10-8-14)18(24)16(11-21)13-22-12-15-5-3-4-6-17(15)20/h3-6,13-14,22H,2,7-10,12H2,1H3/b16-13-.
What are the key properties of ethyl 1-[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate?
ethyl 1-[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 359.40 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 108831217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).