tert-butyl 4-[3-[4-[ethyl(hydroxy)carbamoyl]-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate

C22H32F2N2O5 — CID 87261464

IUPACtert-butyl 4-[3-[4-[ethyl(hydroxy)carbamoyl]-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate
SMILESCCN(O)C(=O)c1c(F)cc(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C22H32F2N2O5/c1-5-26(29)20(27)19-17(23)13-16(14-18(19)24)30-12-6-7-15-8-10-25(11-9-15)21(28)31-22(2,3)4/h13-15,29H,5-12H2,1-4H3
InChIKeyGISDSPXMXWTZDD-UHFFFAOYSA-N
MW442.50 g/mol
LogP4.62
Rot. Bonds7

About tert-butyl 4-[3-[4-[ethyl(hydroxy)carbamoyl]-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate

tert-butyl 4-[3-[4-[ethyl(hydroxy)carbamoyl]-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate (PubChem CID 87261464) has the molecular formula C22H32F2N2O5 and a molecular weight of 442.50 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[ethyl(hydroxy)carbamoyl]-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-[ethyl(hydroxy)carbamoyl]-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate
PubChem CID87261464
Molecular FormulaC22H32F2N2O5
Molecular Weight442.50 g/mol
Exact Mass442.23
IUPAC Nametert-butyl 4-[3-[4-[ethyl(hydroxy)carbamoyl]-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate
SMILESCCN(O)C(=O)c1c(F)cc(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C22H32F2N2O5/c1-5-26(29)20(27)19-17(23)13-16(14-18(19)24)30-12-6-7-15-8-10-25(11-9-15)21(28)31-22(2,3)4/h13-15,29H,5-12H2,1-4H3
InChIKeyGISDSPXMXWTZDD-UHFFFAOYSA-N
XLogP4.62
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-[4-(ethylcarbamoyl)-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate
CID 59234081
tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate
CID 59234126
tert-butyl 4-[3-[4-(5-aminopentanoyl)-3-fluorophenoxy]propyl]piperidine-1-carboxylate
CID 153112175
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
tert-butyl 4-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 71634340
ethyl 4-[3-(3-fluoro-4-methylsulfonylphenoxy)propyl]piperidine-1-carboxylate
CID 59233990
tert-butyl 4-[3-[4-(4-hydroxy-3,3-dimethylbutanoyl)phenoxy]propyl]piperidine-1-carboxylate
CID 159636919
tert-butyl 4-[3-[4-(1-methoxyethyl)-3-methylphenoxy]propyl]piperidine-1-carboxylate
CID 123723111
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-[2-(4-ethylphenoxy)ethyl]piperidine-1-carboxylate
CID 143255517
tert-butyl 4-[(4-amino-3-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 164576765
tert-butyl 4-[(4-bromo-2,6-difluoro-N-methylanilino)methyl]piperidine-1-carboxylate
CID 142746953

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-[ethyl(hydroxy)carbamoyl]-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-[ethyl(hydroxy)carbamoyl]-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate (CID 87261464) is tert-butyl 4-[3-[4-[ethyl(hydroxy)carbamoyl]-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-[ethyl(hydroxy)carbamoyl]-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-[ethyl(hydroxy)carbamoyl]-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate is CCN(O)C(=O)c1c(F)cc(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1F.
What is the InChIKey of tert-butyl 4-[3-[4-[ethyl(hydroxy)carbamoyl]-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate?
The InChIKey is GISDSPXMXWTZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2N2O5/c1-5-26(29)20(27)19-17(23)13-16(14-18(19)24)30-12-6-7-15-8-10-25(11-9-15)21(28)31-22(2,3)4/h13-15,29H,5-12H2,1-4H3.
What are the key properties of tert-butyl 4-[3-[4-[ethyl(hydroxy)carbamoyl]-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[4-[ethyl(hydroxy)carbamoyl]-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate has a molecular weight of 442.50 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-[ethyl(hydroxy)carbamoyl]-3,5-difluorophenoxy]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 87261464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).