tert-butyl 4-[4-fluoro-2-(2-formylbutyl)phenyl]piperidine-1-carboxylate

C21H30FNO3 — CID 58221982

IUPACtert-butyl 4-[4-fluoro-2-(2-formylbutyl)phenyl]piperidine-1-carboxylate
SMILESCCC(C=O)Cc1cc(F)ccc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H30FNO3/c1-5-15(14-24)12-17-13-18(22)6-7-19(17)16-8-10-23(11-9-16)20(25)26-21(2,3)4/h6-7,13-16H,5,8-12H2,1-4H3
InChIKeyJPIXEPRNCSPGRR-UHFFFAOYSA-N
MW363.47 g/mol
LogP4.71
Rot. Bonds5

About tert-butyl 4-[4-fluoro-2-(2-formylbutyl)phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-fluoro-2-(2-formylbutyl)phenyl]piperidine-1-carboxylate (PubChem CID 58221982) has the molecular formula C21H30FNO3 and a molecular weight of 363.47 g/mol. Its IUPAC name is tert-butyl 4-[4-fluoro-2-(2-formylbutyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-fluoro-2-(2-formylbutyl)phenyl]piperidine-1-carboxylate
PubChem CID58221982
Molecular FormulaC21H30FNO3
Molecular Weight363.47 g/mol
Exact Mass363.22
IUPAC Nametert-butyl 4-[4-fluoro-2-(2-formylbutyl)phenyl]piperidine-1-carboxylate
SMILESCCC(C=O)Cc1cc(F)ccc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H30FNO3/c1-5-15(14-24)12-17-13-18(22)6-7-19(17)16-8-10-23(11-9-16)20(25)26-21(2,3)4/h6-7,13-16H,5,8-12H2,1-4H3
InChIKeyJPIXEPRNCSPGRR-UHFFFAOYSA-N
XLogP4.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)butyl]phenyl]piperidine-1-carboxylate
CID 58222125
tert-butyl 4-[5-fluoro-2-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]piperidine-1-carboxylate
CID 58222063
tert-butyl 3-[2-(2-chloro-4-fluorophenyl)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 107092862
tert-butyl 4-[5-fluoro-2-(2-fluorophenyl)sulfanylphenyl]piperidine-1-carboxylate
CID 142946477
tert-butyl 4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxylate
CID 22714417
tert-butyl 4-[4-(3-ethoxycarbonylpentylamino)-2-fluorophenyl]piperidine-1-carboxylate
CID 170073420
tert-butyl 4-[1-[[2-(2,5-difluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate
CID 53322450
tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 69344572
tert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 90028532
tert-butyl 4-[(1S)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate
CID 126741779

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-fluoro-2-(2-formylbutyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-fluoro-2-(2-formylbutyl)phenyl]piperidine-1-carboxylate (CID 58221982) is tert-butyl 4-[4-fluoro-2-(2-formylbutyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-fluoro-2-(2-formylbutyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-fluoro-2-(2-formylbutyl)phenyl]piperidine-1-carboxylate is CCC(C=O)Cc1cc(F)ccc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-fluoro-2-(2-formylbutyl)phenyl]piperidine-1-carboxylate?
The InChIKey is JPIXEPRNCSPGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FNO3/c1-5-15(14-24)12-17-13-18(22)6-7-19(17)16-8-10-23(11-9-16)20(25)26-21(2,3)4/h6-7,13-16H,5,8-12H2,1-4H3.
What are the key properties of tert-butyl 4-[4-fluoro-2-(2-formylbutyl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-fluoro-2-(2-formylbutyl)phenyl]piperidine-1-carboxylate has a molecular weight of 363.47 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-fluoro-2-(2-formylbutyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58221982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).