ethyl 4-[[3-[(2-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]piperidine-1-carboxylate

C20H28FN3O4 — CID 108962409

IUPACethyl 4-[[3-[(2-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C(C)(C)C(=O)NCc2ccccc2F)CC1
InChIInChI=1S/C20H28FN3O4/c1-4-28-19(27)24-11-9-15(10-12-24)23-18(26)20(2,3)17(25)22-13-14-7-5-6-8-16(14)21/h5-8,15H,4,9-13H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyWFXXEONBXGQQSN-UHFFFAOYSA-N
MW393.46 g/mol
LogP2.21
Rot. Bonds6

About ethyl 4-[[3-[(2-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]piperidine-1-carboxylate

ethyl 4-[[3-[(2-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]piperidine-1-carboxylate (PubChem CID 108962409) has the molecular formula C20H28FN3O4 and a molecular weight of 393.46 g/mol. Its IUPAC name is ethyl 4-[[3-[(2-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-[(2-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]piperidine-1-carboxylate
PubChem CID108962409
Molecular FormulaC20H28FN3O4
Molecular Weight393.46 g/mol
Exact Mass393.21
IUPAC Nameethyl 4-[[3-[(2-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C(C)(C)C(=O)NCc2ccccc2F)CC1
InChIInChI=1S/C20H28FN3O4/c1-4-28-19(27)24-11-9-15(10-12-24)23-18(26)20(2,3)17(25)22-13-14-7-5-6-8-16(14)21/h5-8,15H,4,9-13H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyWFXXEONBXGQQSN-UHFFFAOYSA-N
XLogP2.21
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-[(2-fluorophenyl)methylamino]-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108531509
ethyl 4-[[3-[(2-fluorophenyl)methylamino]-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108946231
ethyl 4-[(2-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 26241437
ethyl 4-[[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]acetyl]amino]piperidine-1-carboxylate
CID 8991821
methyl 4-[[2-(2-fluorophenyl)acetyl]amino]piperidine-1-carboxylate
CID 110821770
ethyl 4-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108522111
ethyl 4-[[2,2-dimethyl-3-(3-methylbutylamino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108965291
N-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-2,2-dimethylpropanamide
CID 110822805
3-(azepan-1-yl)-N-[(2-fluorophenyl)methyl]-2,2-dimethyl-3-oxopropanamide
CID 108962428
ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111861364
ethyl 4-[[4-[[cyclopropylmethyl-[(2-fluorophenyl)methyl]amino]methyl]piperidine-1-carbonyl]amino]piperidine-1-carboxylate
CID 134108422
ethyl 4-[[N-[2-(2-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327829

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[(2-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-[(2-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]piperidine-1-carboxylate (CID 108962409) is ethyl 4-[[3-[(2-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-[(2-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-[(2-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C(C)(C)C(=O)NCc2ccccc2F)CC1.
What is the InChIKey of ethyl 4-[[3-[(2-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]piperidine-1-carboxylate?
The InChIKey is WFXXEONBXGQQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O4/c1-4-28-19(27)24-11-9-15(10-12-24)23-18(26)20(2,3)17(25)22-13-14-7-5-6-8-16(14)21/h5-8,15H,4,9-13H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of ethyl 4-[[3-[(2-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[3-[(2-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]piperidine-1-carboxylate has a molecular weight of 393.46 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[(2-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 108962409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).