tert-butyl 1-[[3-(4-fluorophenyl)cyclopentyl]carbamoyl]cyclobutane-1-carboxylate

C21H28FNO3 — CID 166391684

IUPACtert-butyl 1-[[3-(4-fluorophenyl)cyclopentyl]carbamoyl]cyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(C(=O)NC2CCC(c3ccc(F)cc3)C2)CCC1
InChIInChI=1S/C21H28FNO3/c1-20(2,3)26-19(25)21(11-4-12-21)18(24)23-17-10-7-15(13-17)14-5-8-16(22)9-6-14/h5-6,8-9,15,17H,4,7,10-13H2,1-3H3,(H,23,24)
InChIKeyGVFWUOFPCLUXOG-UHFFFAOYSA-N
MW361.46 g/mol
LogP4.09
Rot. Bonds4

About tert-butyl 1-[[3-(4-fluorophenyl)cyclopentyl]carbamoyl]cyclobutane-1-carboxylate

tert-butyl 1-[[3-(4-fluorophenyl)cyclopentyl]carbamoyl]cyclobutane-1-carboxylate (PubChem CID 166391684) has the molecular formula C21H28FNO3 and a molecular weight of 361.46 g/mol. Its IUPAC name is tert-butyl 1-[[3-(4-fluorophenyl)cyclopentyl]carbamoyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[3-(4-fluorophenyl)cyclopentyl]carbamoyl]cyclobutane-1-carboxylate
PubChem CID166391684
Molecular FormulaC21H28FNO3
Molecular Weight361.46 g/mol
Exact Mass361.21
IUPAC Nametert-butyl 1-[[3-(4-fluorophenyl)cyclopentyl]carbamoyl]cyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(C(=O)NC2CCC(c3ccc(F)cc3)C2)CCC1
InChIInChI=1S/C21H28FNO3/c1-20(2,3)26-19(25)21(11-4-12-21)18(24)23-17-10-7-15(13-17)14-5-8-16(22)9-6-14/h5-6,8-9,15,17H,4,7,10-13H2,1-3H3,(H,23,24)
InChIKeyGVFWUOFPCLUXOG-UHFFFAOYSA-N
XLogP4.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[3-(4-fluorophenyl)cyclopentyl]carbamoyl]cyclobutane-1-carboxylate?
The IUPAC name of tert-butyl 1-[[3-(4-fluorophenyl)cyclopentyl]carbamoyl]cyclobutane-1-carboxylate (CID 166391684) is tert-butyl 1-[[3-(4-fluorophenyl)cyclopentyl]carbamoyl]cyclobutane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-[[3-(4-fluorophenyl)cyclopentyl]carbamoyl]cyclobutane-1-carboxylate?
The canonical SMILES for tert-butyl 1-[[3-(4-fluorophenyl)cyclopentyl]carbamoyl]cyclobutane-1-carboxylate is CC(C)(C)OC(=O)C1(C(=O)NC2CCC(c3ccc(F)cc3)C2)CCC1.
What is the InChIKey of tert-butyl 1-[[3-(4-fluorophenyl)cyclopentyl]carbamoyl]cyclobutane-1-carboxylate?
The InChIKey is GVFWUOFPCLUXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO3/c1-20(2,3)26-19(25)21(11-4-12-21)18(24)23-17-10-7-15(13-17)14-5-8-16(22)9-6-14/h5-6,8-9,15,17H,4,7,10-13H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl 1-[[3-(4-fluorophenyl)cyclopentyl]carbamoyl]cyclobutane-1-carboxylate?
tert-butyl 1-[[3-(4-fluorophenyl)cyclopentyl]carbamoyl]cyclobutane-1-carboxylate has a molecular weight of 361.46 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[3-(4-fluorophenyl)cyclopentyl]carbamoyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 166391684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).