tert-butyl 4-[[1-(4-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate

C18H27FN2O3 — CID 19600490

IUPACtert-butyl 4-[[1-(4-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(CO)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H27FN2O3/c1-18(2,3)24-17(23)21-10-8-15(9-11-21)20-16(12-22)13-4-6-14(19)7-5-13/h4-7,15-16,20,22H,8-12H2,1-3H3
InChIKeyXSFYUFRNGIAERD-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.85
Rot. Bonds4

About tert-butyl 4-[[1-(4-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[1-(4-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate (PubChem CID 19600490) has the molecular formula C18H27FN2O3 and a molecular weight of 338.42 g/mol. Its IUPAC name is tert-butyl 4-[[1-(4-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(4-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate
PubChem CID19600490
Molecular FormulaC18H27FN2O3
Molecular Weight338.42 g/mol
Exact Mass338.20
IUPAC Nametert-butyl 4-[[1-(4-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(CO)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H27FN2O3/c1-18(2,3)24-17(23)21-10-8-15(9-11-21)20-16(12-22)13-4-6-14(19)7-5-13/h4-7,15-16,20,22H,8-12H2,1-3H3
InChIKeyXSFYUFRNGIAERD-UHFFFAOYSA-N
XLogP2.85
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(4-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(4-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate (CID 19600490) is tert-butyl 4-[[1-(4-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(4-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(4-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(CO)c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[1-(4-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate?
The InChIKey is XSFYUFRNGIAERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O3/c1-18(2,3)24-17(23)21-10-8-15(9-11-21)20-16(12-22)13-4-6-14(19)7-5-13/h4-7,15-16,20,22H,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-(4-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[1-(4-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate has a molecular weight of 338.42 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(4-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 19600490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).