[1-cyclopropyl-2-[4-[1-(4-fluorophenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl] formate

C20H26FNO4S — CID 174486004

IUPAC[1-cyclopropyl-2-[4-[1-(4-fluorophenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl] formate
SMILESC=CC(c1ccc(F)cc1)S(=O)(=O)C1(CC(OC=O)C2CC2)CCNCC1
InChIInChI=1S/C20H26FNO4S/c1-2-19(16-5-7-17(21)8-6-16)27(24,25)20(9-11-22-12-10-20)13-18(26-14-23)15-3-4-15/h2,5-8,14-15,18-19,22H,1,3-4,9-13H2
InChIKeyRFUHKHZXYMHPNV-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.93
Rot. Bonds9

About [1-cyclopropyl-2-[4-[1-(4-fluorophenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl] formate

[1-cyclopropyl-2-[4-[1-(4-fluorophenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl] formate (PubChem CID 174486004) has the molecular formula C20H26FNO4S and a molecular weight of 395.50 g/mol. Its IUPAC name is [1-cyclopropyl-2-[4-[1-(4-fluorophenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl] formate.

Molecular Properties

Compound Name[1-cyclopropyl-2-[4-[1-(4-fluorophenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl] formate
PubChem CID174486004
Molecular FormulaC20H26FNO4S
Molecular Weight395.50 g/mol
Exact Mass395.16
IUPAC Name[1-cyclopropyl-2-[4-[1-(4-fluorophenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl] formate
SMILESC=CC(c1ccc(F)cc1)S(=O)(=O)C1(CC(OC=O)C2CC2)CCNCC1
InChIInChI=1S/C20H26FNO4S/c1-2-19(16-5-7-17(21)8-6-16)27(24,25)20(9-11-22-12-10-20)13-18(26-14-23)15-3-4-15/h2,5-8,14-15,18-19,22H,1,3-4,9-13H2
InChIKeyRFUHKHZXYMHPNV-UHFFFAOYSA-N
XLogP2.93
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-Fluoropiperidin-4-yl)-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]ethyl] formate
CID 174647505
4-Benzylsulfonylpiperidine;tert-butyl formate
CID 174966980
2-[4-[1-(4-Methylphenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl formate
CID 175377371

Frequently Asked Questions

What is the IUPAC name of [1-cyclopropyl-2-[4-[1-(4-fluorophenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl] formate?
The IUPAC name of [1-cyclopropyl-2-[4-[1-(4-fluorophenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl] formate (CID 174486004) is [1-cyclopropyl-2-[4-[1-(4-fluorophenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl] formate.
What is the SMILES notation for [1-cyclopropyl-2-[4-[1-(4-fluorophenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl] formate?
The canonical SMILES for [1-cyclopropyl-2-[4-[1-(4-fluorophenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl] formate is C=CC(c1ccc(F)cc1)S(=O)(=O)C1(CC(OC=O)C2CC2)CCNCC1.
What is the InChIKey of [1-cyclopropyl-2-[4-[1-(4-fluorophenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl] formate?
The InChIKey is RFUHKHZXYMHPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO4S/c1-2-19(16-5-7-17(21)8-6-16)27(24,25)20(9-11-22-12-10-20)13-18(26-14-23)15-3-4-15/h2,5-8,14-15,18-19,22H,1,3-4,9-13H2.
What are the key properties of [1-cyclopropyl-2-[4-[1-(4-fluorophenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl] formate?
[1-cyclopropyl-2-[4-[1-(4-fluorophenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl] formate has a molecular weight of 395.50 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclopropyl-2-[4-[1-(4-fluorophenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl] formate is sourced from PubChem (CID 174486004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).