tert-butyl (3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate

C17H24FNO3 — CID 16671437

IUPACtert-butyl (3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]([C@H](O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H24FNO3/c1-17(2,3)22-16(21)19-10-4-5-13(11-19)15(20)12-6-8-14(18)9-7-12/h6-9,13,15,20H,4-5,10-11H2,1-3H3/t13-,15+/m0/s1
InChIKeyIERYFFQDBOOVPT-DZGCQCFKSA-N
MW309.38 g/mol
LogP3.51
Rot. Bonds2

About tert-butyl (3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate (PubChem CID 16671437) has the molecular formula C17H24FNO3 and a molecular weight of 309.38 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
PubChem CID16671437
Molecular FormulaC17H24FNO3
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Nametert-butyl (3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]([C@H](O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H24FNO3/c1-17(2,3)22-16(21)19-10-4-5-13(11-19)15(20)12-6-8-14(18)9-7-12/h6-9,13,15,20H,4-5,10-11H2,1-3H3/t13-,15+/m0/s1
InChIKeyIERYFFQDBOOVPT-DZGCQCFKSA-N
XLogP3.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate (CID 16671437) is tert-butyl (3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]([C@H](O)c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate?
The InChIKey is IERYFFQDBOOVPT-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H24FNO3/c1-17(2,3)22-16(21)19-10-4-5-13(11-19)15(20)12-6-8-14(18)9-7-12/h6-9,13,15,20H,4-5,10-11H2,1-3H3/t13-,15+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate has a molecular weight of 309.38 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 16671437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).