2-(4,4-difluoropiperidin-1-yl)ethyl 4-imino-4-methoxybut-2-enoate

C12H18F2N2O3 — CID 123954884

IUPAC2-(4,4-difluoropiperidin-1-yl)ethyl 4-imino-4-methoxybut-2-enoate
SMILES[H]/N=C(/C=CC(=O)OCCN1CCC(F)(F)CC1)OC
InChIInChI=1S/C12H18F2N2O3/c1-18-10(15)2-3-11(17)19-9-8-16-6-4-12(13,14)5-7-16/h2-3,15H,4-9H2,1H3/b3-2?,15-10-
InChIKeyVWPHXRNQARSNMX-ICCBWTHDSA-N
MW276.28 g/mol
LogP1.44
Rot. Bonds5

About 2-(4,4-difluoropiperidin-1-yl)ethyl 4-imino-4-methoxybut-2-enoate

2-(4,4-difluoropiperidin-1-yl)ethyl 4-imino-4-methoxybut-2-enoate (PubChem CID 123954884) has the molecular formula C12H18F2N2O3 and a molecular weight of 276.28 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)ethyl 4-imino-4-methoxybut-2-enoate.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)ethyl 4-imino-4-methoxybut-2-enoate
PubChem CID123954884
Molecular FormulaC12H18F2N2O3
Molecular Weight276.28 g/mol
Exact Mass276.13
IUPAC Name2-(4,4-difluoropiperidin-1-yl)ethyl 4-imino-4-methoxybut-2-enoate
SMILES[H]/N=C(/C=CC(=O)OCCN1CCC(F)(F)CC1)OC
InChIInChI=1S/C12H18F2N2O3/c1-18-10(15)2-3-11(17)19-9-8-16-6-4-12(13,14)5-7-16/h2-3,15H,4-9H2,1H3/b3-2?,15-10-
InChIKeyVWPHXRNQARSNMX-ICCBWTHDSA-N
XLogP1.44
TPSA62.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)ethyl 4-imino-4-methoxybut-2-enoate?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)ethyl 4-imino-4-methoxybut-2-enoate (CID 123954884) is 2-(4,4-difluoropiperidin-1-yl)ethyl 4-imino-4-methoxybut-2-enoate.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)ethyl 4-imino-4-methoxybut-2-enoate?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)ethyl 4-imino-4-methoxybut-2-enoate is [H]/N=C(/C=CC(=O)OCCN1CCC(F)(F)CC1)OC.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)ethyl 4-imino-4-methoxybut-2-enoate?
The InChIKey is VWPHXRNQARSNMX-ICCBWTHDSA-N. The full InChI is InChI=1S/C12H18F2N2O3/c1-18-10(15)2-3-11(17)19-9-8-16-6-4-12(13,14)5-7-16/h2-3,15H,4-9H2,1H3/b3-2?,15-10-.
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)ethyl 4-imino-4-methoxybut-2-enoate?
2-(4,4-difluoropiperidin-1-yl)ethyl 4-imino-4-methoxybut-2-enoate has a molecular weight of 276.28 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)ethyl 4-imino-4-methoxybut-2-enoate is sourced from PubChem (CID 123954884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).