ethyl 4-[[2-[(2-fluorophenyl)methylamino]-2-oxoacetyl]amino]piperidine-1-carboxylate

C17H22FN3O4 — CID 108531509

IUPACethyl 4-[[2-[(2-fluorophenyl)methylamino]-2-oxoacetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C(=O)NCc2ccccc2F)CC1
InChIInChI=1S/C17H22FN3O4/c1-2-25-17(24)21-9-7-13(8-10-21)20-16(23)15(22)19-11-12-5-3-4-6-14(12)18/h3-6,13H,2,7-11H2,1H3,(H,19,22)(H,20,23)
InChIKeyWXEKHXNETUFEJE-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.18
Rot. Bonds4

About ethyl 4-[[2-[(2-fluorophenyl)methylamino]-2-oxoacetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-[(2-fluorophenyl)methylamino]-2-oxoacetyl]amino]piperidine-1-carboxylate (PubChem CID 108531509) has the molecular formula C17H22FN3O4 and a molecular weight of 351.38 g/mol. Its IUPAC name is ethyl 4-[[2-[(2-fluorophenyl)methylamino]-2-oxoacetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[(2-fluorophenyl)methylamino]-2-oxoacetyl]amino]piperidine-1-carboxylate
PubChem CID108531509
Molecular FormulaC17H22FN3O4
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC Nameethyl 4-[[2-[(2-fluorophenyl)methylamino]-2-oxoacetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C(=O)NCc2ccccc2F)CC1
InChIInChI=1S/C17H22FN3O4/c1-2-25-17(24)21-9-7-13(8-10-21)20-16(23)15(22)19-11-12-5-3-4-6-14(12)18/h3-6,13H,2,7-11H2,1H3,(H,19,22)(H,20,23)
InChIKeyWXEKHXNETUFEJE-UHFFFAOYSA-N
XLogP1.18
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[3-[(2-fluorophenyl)methylamino]-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108946231
ethyl 4-[[3-[(2-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108962409
ethyl 4-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108522111
ethyl 4-[(2-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 26241437
methyl 4-[[2-(2-fluorophenyl)acetyl]amino]piperidine-1-carboxylate
CID 110821770
ethyl 4-[[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]acetyl]amino]piperidine-1-carboxylate
CID 8991821
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-[2-(2-fluorophenyl)ethylcarbamoyl]piperidine-1-carboxylate
CID 39709187
ethyl 4-[(2-amino-3-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 110451817
ethyl 4-[(3R)-3-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]piperidine-1-carboxylate
CID 26393783
ethyl 4-[[2-(aminomethyl)benzoyl]amino]piperidine-1-carboxylate
CID 110451816

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(2-fluorophenyl)methylamino]-2-oxoacetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[(2-fluorophenyl)methylamino]-2-oxoacetyl]amino]piperidine-1-carboxylate (CID 108531509) is ethyl 4-[[2-[(2-fluorophenyl)methylamino]-2-oxoacetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[(2-fluorophenyl)methylamino]-2-oxoacetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[(2-fluorophenyl)methylamino]-2-oxoacetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C(=O)NCc2ccccc2F)CC1.
What is the InChIKey of ethyl 4-[[2-[(2-fluorophenyl)methylamino]-2-oxoacetyl]amino]piperidine-1-carboxylate?
The InChIKey is WXEKHXNETUFEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O4/c1-2-25-17(24)21-9-7-13(8-10-21)20-16(23)15(22)19-11-12-5-3-4-6-14(12)18/h3-6,13H,2,7-11H2,1H3,(H,19,22)(H,20,23).
What are the key properties of ethyl 4-[[2-[(2-fluorophenyl)methylamino]-2-oxoacetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[(2-fluorophenyl)methylamino]-2-oxoacetyl]amino]piperidine-1-carboxylate has a molecular weight of 351.38 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(2-fluorophenyl)methylamino]-2-oxoacetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 108531509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).