tert-butyl 4-(4-fluorophenyl)-4-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate

C22H30FNO4 — CID 69152989

IUPACtert-butyl 4-(4-fluorophenyl)-4-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate
SMILESC=CCC(C(=O)OC)C1(c2ccc(F)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H30FNO4/c1-6-7-18(19(25)27-5)22(16-8-10-17(23)11-9-16)12-14-24(15-13-22)20(26)28-21(2,3)4/h6,8-11,18H,1,7,12-15H2,2-5H3
InChIKeyYTZLGGFRISIFKH-UHFFFAOYSA-N
MW391.48 g/mol
LogP4.46
Rot. Bonds5

About tert-butyl 4-(4-fluorophenyl)-4-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate

tert-butyl 4-(4-fluorophenyl)-4-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate (PubChem CID 69152989) has the molecular formula C22H30FNO4 and a molecular weight of 391.48 g/mol. Its IUPAC name is tert-butyl 4-(4-fluorophenyl)-4-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-fluorophenyl)-4-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate
PubChem CID69152989
Molecular FormulaC22H30FNO4
Molecular Weight391.48 g/mol
Exact Mass391.22
IUPAC Nametert-butyl 4-(4-fluorophenyl)-4-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate
SMILESC=CCC(C(=O)OC)C1(c2ccc(F)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H30FNO4/c1-6-7-18(19(25)27-5)22(16-8-10-17(23)11-9-16)12-14-24(15-13-22)20(26)28-21(2,3)4/h6,8-11,18H,1,7,12-15H2,2-5H3
InChIKeyYTZLGGFRISIFKH-UHFFFAOYSA-N
XLogP4.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-fluorophenyl)-4-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-fluorophenyl)-4-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate (CID 69152989) is tert-butyl 4-(4-fluorophenyl)-4-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-fluorophenyl)-4-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-fluorophenyl)-4-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate is C=CCC(C(=O)OC)C1(c2ccc(F)cc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(4-fluorophenyl)-4-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate?
The InChIKey is YTZLGGFRISIFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FNO4/c1-6-7-18(19(25)27-5)22(16-8-10-17(23)11-9-16)12-14-24(15-13-22)20(26)28-21(2,3)4/h6,8-11,18H,1,7,12-15H2,2-5H3.
What are the key properties of tert-butyl 4-(4-fluorophenyl)-4-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate?
tert-butyl 4-(4-fluorophenyl)-4-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate has a molecular weight of 391.48 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-fluorophenyl)-4-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 69152989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).