tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate

C17H23ClFNO3 — CID 58017388

IUPACtert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]([C@@H](O)c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C17H23ClFNO3/c1-17(2,3)23-16(22)20-6-4-5-11(10-20)15(21)12-7-13(18)9-14(19)8-12/h7-9,11,15,21H,4-6,10H2,1-3H3/t11-,15-/m1/s1
InChIKeyDWYDKCNCFMROEI-IAQYHMDHSA-N
MW343.83 g/mol
LogP4.16
Rot. Bonds2

About tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate (PubChem CID 58017388) has the molecular formula C17H23ClFNO3 and a molecular weight of 343.83 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
PubChem CID58017388
Molecular FormulaC17H23ClFNO3
Molecular Weight343.83 g/mol
Exact Mass343.14
IUPAC Nametert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]([C@@H](O)c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C17H23ClFNO3/c1-17(2,3)23-16(22)20-6-4-5-11(10-20)15(21)12-7-13(18)9-14(19)8-12/h7-9,11,15,21H,4-6,10H2,1-3H3/t11-,15-/m1/s1
InChIKeyDWYDKCNCFMROEI-IAQYHMDHSA-N
XLogP4.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.83
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate (CID 58017388) is tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]([C@@H](O)c2cc(F)cc(Cl)c2)C1.
What is the InChIKey of tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate?
The InChIKey is DWYDKCNCFMROEI-IAQYHMDHSA-N. The full InChI is InChI=1S/C17H23ClFNO3/c1-17(2,3)23-16(22)20-6-4-5-11(10-20)15(21)12-7-13(18)9-14(19)8-12/h7-9,11,15,21H,4-6,10H2,1-3H3/t11-,15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate has a molecular weight of 343.83 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58017388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).