ethyl N-[2-[[(3E)-3-ethoxyimino-4-ethyl-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]carbamate;formaldehyde;1,1,1-trifluoroethane

C24H36F3N3O6 — CID 145215596

IUPACethyl N-[2-[[(3E)-3-ethoxyimino-4-ethyl-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]carbamate;formaldehyde;1,1,1-trifluoroethane
SMILESC=O.C=O.CC(F)(F)F.CCO/N=C1/C(=O)N(Cc2ccccc2NC(=O)OCC)CCC1(C)CC
InChIInChI=1S/C20H29N3O4.C2H3F3.2CH2O/c1-5-20(4)12-13-23(18(24)17(20)22-27-7-3)14-15-10-8-9-11-16(15)21-19(25)26-6-2;1-2(3,4)5;2*1-2/h8-11H,5-7,12-14H2,1-4H3,(H,21,25);1H3;2*1H2/b22-17-;;;
InChIKeyVNJVXHSKFXGCNV-ZXWZIBROSA-N
MW519.56 g/mol
LogP4.99
Rot. Bonds7

About ethyl N-[2-[[(3E)-3-ethoxyimino-4-ethyl-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]carbamate;formaldehyde;1,1,1-trifluoroethane

ethyl N-[2-[[(3E)-3-ethoxyimino-4-ethyl-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]carbamate;formaldehyde;1,1,1-trifluoroethane (PubChem CID 145215596) has the molecular formula C24H36F3N3O6 and a molecular weight of 519.56 g/mol. Its IUPAC name is ethyl N-[2-[[(3E)-3-ethoxyimino-4-ethyl-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]carbamate;formaldehyde;1,1,1-trifluoroethane.

Molecular Properties

Compound Nameethyl N-[2-[[(3E)-3-ethoxyimino-4-ethyl-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]carbamate;formaldehyde;1,1,1-trifluoroethane
PubChem CID145215596
Molecular FormulaC24H36F3N3O6
Molecular Weight519.56 g/mol
Exact Mass519.26
IUPAC Nameethyl N-[2-[[(3E)-3-ethoxyimino-4-ethyl-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]carbamate;formaldehyde;1,1,1-trifluoroethane
SMILESC=O.C=O.CC(F)(F)F.CCO/N=C1/C(=O)N(Cc2ccccc2NC(=O)OCC)CCC1(C)CC
InChIInChI=1S/C20H29N3O4.C2H3F3.2CH2O/c1-5-20(4)12-13-23(18(24)17(20)22-27-7-3)14-15-10-8-9-11-16(15)21-19(25)26-6-2;1-2(3,4)5;2*1-2/h8-11H,5-7,12-14H2,1-4H3,(H,21,25);1H3;2*1H2/b22-17-;;;
InChIKeyVNJVXHSKFXGCNV-ZXWZIBROSA-N
XLogP4.99
TPSA114.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 54.99
H-Bond Donors ≤ 51
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'}

Analyze ethyl N-[2-[[(3E)-3-ethoxyimino-4-ethyl-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]carbamate;formaldehyde;1,1,1-trifluoroethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(4-ethyl-4-methyl-2,3-dioxopiperidin-1-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 145215681
1,1,1-trifluoro-N-[2-[[(10E)-9-oxo-10-prop-2-enoxyimino-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]methanesulfonamide
CID 145215612
ethyl N-[2-[2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-2-oxoethyl]phenyl]carbamate
CID 10664593
ethyl N-[2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
CID 145215566
ethyl N-[2-(diethylaminomethyl)phenyl]carbamate
CID 61215408
tert-butyl N-[2-[[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]methyl]phenyl]carbamate
CID 168680586
ethyl N-[2-[2-(diethylamino)ethyl]phenyl]carbamate;hydrochloride
CID 20975759
1,1,1-trifluoro-N-[2-[(3-methylidene-2-oxopiperidin-1-yl)methyl]phenyl]methanesulfonamide
CID 145215692
dimethyl (E)-2-[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]but-2-enedioate
CID 168568234
ethyl N-[2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]carbamate
CID 139811471
ethyl N-[2-[(1Z)-buta-1,3-dienyl]phenyl]carbamate
CID 54598171
ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 123926319

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[(3E)-3-ethoxyimino-4-ethyl-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]carbamate;formaldehyde;1,1,1-trifluoroethane?
The IUPAC name of ethyl N-[2-[[(3E)-3-ethoxyimino-4-ethyl-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]carbamate;formaldehyde;1,1,1-trifluoroethane (CID 145215596) is ethyl N-[2-[[(3E)-3-ethoxyimino-4-ethyl-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]carbamate;formaldehyde;1,1,1-trifluoroethane.
What is the SMILES notation for ethyl N-[2-[[(3E)-3-ethoxyimino-4-ethyl-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]carbamate;formaldehyde;1,1,1-trifluoroethane?
The canonical SMILES for ethyl N-[2-[[(3E)-3-ethoxyimino-4-ethyl-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]carbamate;formaldehyde;1,1,1-trifluoroethane is C=O.C=O.CC(F)(F)F.CCO/N=C1/C(=O)N(Cc2ccccc2NC(=O)OCC)CCC1(C)CC.
What is the InChIKey of ethyl N-[2-[[(3E)-3-ethoxyimino-4-ethyl-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]carbamate;formaldehyde;1,1,1-trifluoroethane?
The InChIKey is VNJVXHSKFXGCNV-ZXWZIBROSA-N. The full InChI is InChI=1S/C20H29N3O4.C2H3F3.2CH2O/c1-5-20(4)12-13-23(18(24)17(20)22-27-7-3)14-15-10-8-9-11-16(15)21-19(25)26-6-2;1-2(3,4)5;2*1-2/h8-11H,5-7,12-14H2,1-4H3,(H,21,25);1H3;2*1H2/b22-17-;;;.
What are the key properties of ethyl N-[2-[[(3E)-3-ethoxyimino-4-ethyl-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]carbamate;formaldehyde;1,1,1-trifluoroethane?
ethyl N-[2-[[(3E)-3-ethoxyimino-4-ethyl-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]carbamate;formaldehyde;1,1,1-trifluoroethane has a molecular weight of 519.56 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[(3E)-3-ethoxyimino-4-ethyl-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]carbamate;formaldehyde;1,1,1-trifluoroethane is sourced from PubChem (CID 145215596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).