ethyl 4-[[1-[(4-fluorophenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]piperidine-1-carboxylate

C20H26FN3O4 — CID 108975803

IUPACethyl 4-[[1-[(4-fluorophenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2(C(=O)NCc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C20H26FN3O4/c1-2-28-19(27)24-11-7-16(8-12-24)23-18(26)20(9-10-20)17(25)22-13-14-3-5-15(21)6-4-14/h3-6,16H,2,7-13H2,1H3,(H,22,25)(H,23,26)
InChIKeyXZICTSPIMFTHKP-UHFFFAOYSA-N
MW391.44 g/mol
LogP1.96
Rot. Bonds6

About ethyl 4-[[1-[(4-fluorophenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[1-[(4-fluorophenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]piperidine-1-carboxylate (PubChem CID 108975803) has the molecular formula C20H26FN3O4 and a molecular weight of 391.44 g/mol. Its IUPAC name is ethyl 4-[[1-[(4-fluorophenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-[(4-fluorophenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]piperidine-1-carboxylate
PubChem CID108975803
Molecular FormulaC20H26FN3O4
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Nameethyl 4-[[1-[(4-fluorophenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2(C(=O)NCc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C20H26FN3O4/c1-2-28-19(27)24-11-7-16(8-12-24)23-18(26)20(9-10-20)17(25)22-13-14-3-5-15(21)6-4-14/h3-6,16H,2,7-13H2,1H3,(H,22,25)(H,23,26)
InChIKeyXZICTSPIMFTHKP-UHFFFAOYSA-N
XLogP1.96
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 51.96
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 1-[(4-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
CID 44541628
ethyl 4-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328677
ethyl 4-[[4-(dimethylamino)phenyl]methylcarbamoylamino]piperidine-1-carboxylate
CID 38949283
ethyl 4-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]piperidine-1-carboxylate
CID 109000410
ethyl 4-[1-[2-(4-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108977457
ethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330082
ethyl 4-[(1-carbamothioylcyclopropanecarbonyl)amino]piperidine-1-carboxylate
CID 80592308
ethyl 4-[4-[(4-fluorophenyl)methylcarbamoyl]piperazin-1-yl]piperidine-1-carboxylate
CID 113107632
ethyl 4-[1-[(4-methylphenyl)methylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108975230
ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]piperazine-1-carboxylate
CID 108530680
ethyl 4-[[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025544
ethyl 4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330086

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(4-fluorophenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[1-[(4-fluorophenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]piperidine-1-carboxylate (CID 108975803) is ethyl 4-[[1-[(4-fluorophenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-[(4-fluorophenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-[(4-fluorophenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C2(C(=O)NCc3ccc(F)cc3)CC2)CC1.
What is the InChIKey of ethyl 4-[[1-[(4-fluorophenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]piperidine-1-carboxylate?
The InChIKey is XZICTSPIMFTHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O4/c1-2-28-19(27)24-11-7-16(8-12-24)23-18(26)20(9-10-20)17(25)22-13-14-3-5-15(21)6-4-14/h3-6,16H,2,7-13H2,1H3,(H,22,25)(H,23,26).
What are the key properties of ethyl 4-[[1-[(4-fluorophenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[1-[(4-fluorophenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]piperidine-1-carboxylate has a molecular weight of 391.44 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(4-fluorophenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 108975803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).