ethyl 4-[1-[2-(4-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate

C20H26FN3O4 — CID 108977457

IUPACethyl 4-[1-[2-(4-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2(C(=O)NCCc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C20H26FN3O4/c1-2-28-19(27)24-13-11-23(12-14-24)18(26)20(8-9-20)17(25)22-10-7-15-3-5-16(21)6-4-15/h3-6H,2,7-14H2,1H3,(H,22,25)
InChIKeyQGVOMHCHTKHPDH-UHFFFAOYSA-N
MW391.44 g/mol
LogP1.57
Rot. Bonds6

About ethyl 4-[1-[2-(4-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate

ethyl 4-[1-[2-(4-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate (PubChem CID 108977457) has the molecular formula C20H26FN3O4 and a molecular weight of 391.44 g/mol. Its IUPAC name is ethyl 4-[1-[2-(4-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[2-(4-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
PubChem CID108977457
Molecular FormulaC20H26FN3O4
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Nameethyl 4-[1-[2-(4-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2(C(=O)NCCc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C20H26FN3O4/c1-2-28-19(27)24-13-11-23(12-14-24)18(26)20(8-9-20)17(25)22-10-7-15-3-5-16(21)6-4-15/h3-6H,2,7-14H2,1H3,(H,22,25)
InChIKeyQGVOMHCHTKHPDH-UHFFFAOYSA-N
XLogP1.57
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 51.57
H-Bond Donors ≤ 51
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-[1-[(4-methylphenyl)methylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108975230
ethyl 4-[1-(butylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108971033
N-[2-(4-fluorophenyl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108977459
ethyl 4-[1-(pyridin-4-ylmethylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108976948
1-(4-acetylpiperazine-1-carbonyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 108974430
ethyl 4-[[1-[(4-fluorophenyl)methylcarbamoyl]cyclopropanecarbonyl]amino]piperidine-1-carboxylate
CID 108975803
N-[2-(4-chlorophenyl)ethyl]-1-(4-ethylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108974114
ethyl 4-[1-(2-methylpropylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108971227
ethyl 4-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]piperidine-1-carboxylate
CID 109000410
ethyl N-[2-(4-fluorophenyl)ethyl]carbamate
CID 52904890
ethyl 4-[1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108978708
ethyl 4-[2-[5-(4-fluorophenyl)pentanoylamino]acetyl]piperazine-1-carboxylate
CID 110305627

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[2-(4-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[2-(4-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate (CID 108977457) is ethyl 4-[1-[2-(4-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[2-(4-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[2-(4-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2(C(=O)NCCc3ccc(F)cc3)CC2)CC1.
What is the InChIKey of ethyl 4-[1-[2-(4-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate?
The InChIKey is QGVOMHCHTKHPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O4/c1-2-28-19(27)24-13-11-23(12-14-24)18(26)20(8-9-20)17(25)22-10-7-15-3-5-16(21)6-4-15/h3-6H,2,7-14H2,1H3,(H,22,25).
What are the key properties of ethyl 4-[1-[2-(4-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate?
ethyl 4-[1-[2-(4-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate has a molecular weight of 391.44 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[2-(4-fluorophenyl)ethylcarbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 108977457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).