ethyl N-[2-[[(3E)-3-methoxyimino-2-oxo-4-propylpiperidin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)carbamate;formaldehyde

C23H32F3N3O6 — CID 145215591

IUPACethyl N-[2-[[(3E)-3-methoxyimino-2-oxo-4-propylpiperidin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)carbamate;formaldehyde
SMILESC=O.C=O.CCCC1CCN(Cc2ccccc2N(CC(F)(F)F)C(=O)OCC)C(=O)/C1=N/OC
InChIInChI=1S/C21H28F3N3O4.2CH2O/c1-4-8-15-11-12-26(19(28)18(15)25-30-3)13-16-9-6-7-10-17(16)27(14-21(22,23)24)20(29)31-5-2;2*1-2/h6-7,9-10,15H,4-5,8,11-14H2,1-3H3;2*1H2/b25-18+;;
InChIKeyVRFYQLLPMOQSDG-XZLUVQPVSA-N
MW503.52 g/mol
LogP3.99
Rot. Bonds8

About ethyl N-[2-[[(3E)-3-methoxyimino-2-oxo-4-propylpiperidin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)carbamate;formaldehyde

ethyl N-[2-[[(3E)-3-methoxyimino-2-oxo-4-propylpiperidin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)carbamate;formaldehyde (PubChem CID 145215591) has the molecular formula C23H32F3N3O6 and a molecular weight of 503.52 g/mol. Its IUPAC name is ethyl N-[2-[[(3E)-3-methoxyimino-2-oxo-4-propylpiperidin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)carbamate;formaldehyde.

Molecular Properties

Compound Nameethyl N-[2-[[(3E)-3-methoxyimino-2-oxo-4-propylpiperidin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)carbamate;formaldehyde
PubChem CID145215591
Molecular FormulaC23H32F3N3O6
Molecular Weight503.52 g/mol
Exact Mass503.22
IUPAC Nameethyl N-[2-[[(3E)-3-methoxyimino-2-oxo-4-propylpiperidin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)carbamate;formaldehyde
SMILESC=O.C=O.CCCC1CCN(Cc2ccccc2N(CC(F)(F)F)C(=O)OCC)C(=O)/C1=N/OC
InChIInChI=1S/C21H28F3N3O4.2CH2O/c1-4-8-15-11-12-26(19(28)18(15)25-30-3)13-16-9-6-7-10-17(16)27(14-21(22,23)24)20(29)31-5-2;2*1-2/h6-7,9-10,15H,4-5,8,11-14H2,1-3H3;2*1H2/b25-18+;;
InChIKeyVRFYQLLPMOQSDG-XZLUVQPVSA-N
XLogP3.99
TPSA105.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[(3E)-3-methoxyimino-2-oxo-4-propylpiperidin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)carbamate;formaldehyde?
The IUPAC name of ethyl N-[2-[[(3E)-3-methoxyimino-2-oxo-4-propylpiperidin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)carbamate;formaldehyde (CID 145215591) is ethyl N-[2-[[(3E)-3-methoxyimino-2-oxo-4-propylpiperidin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)carbamate;formaldehyde.
What is the SMILES notation for ethyl N-[2-[[(3E)-3-methoxyimino-2-oxo-4-propylpiperidin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)carbamate;formaldehyde?
The canonical SMILES for ethyl N-[2-[[(3E)-3-methoxyimino-2-oxo-4-propylpiperidin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)carbamate;formaldehyde is C=O.C=O.CCCC1CCN(Cc2ccccc2N(CC(F)(F)F)C(=O)OCC)C(=O)/C1=N/OC.
What is the InChIKey of ethyl N-[2-[[(3E)-3-methoxyimino-2-oxo-4-propylpiperidin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)carbamate;formaldehyde?
The InChIKey is VRFYQLLPMOQSDG-XZLUVQPVSA-N. The full InChI is InChI=1S/C21H28F3N3O4.2CH2O/c1-4-8-15-11-12-26(19(28)18(15)25-30-3)13-16-9-6-7-10-17(16)27(14-21(22,23)24)20(29)31-5-2;2*1-2/h6-7,9-10,15H,4-5,8,11-14H2,1-3H3;2*1H2/b25-18+;;.
What are the key properties of ethyl N-[2-[[(3E)-3-methoxyimino-2-oxo-4-propylpiperidin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)carbamate;formaldehyde?
ethyl N-[2-[[(3E)-3-methoxyimino-2-oxo-4-propylpiperidin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)carbamate;formaldehyde has a molecular weight of 503.52 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[(3E)-3-methoxyimino-2-oxo-4-propylpiperidin-1-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)carbamate;formaldehyde is sourced from PubChem (CID 145215591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).