tert-butyl (3R,4S)-2-(4-fluorophenyl)-3,4-bis(hydroxymethyl)piperidine-1-carboxylate

C18H26FNO4 — CID 59438617

IUPACtert-butyl (3R,4S)-2-(4-fluorophenyl)-3,4-bis(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CO)[C@@H](CO)C1c1ccc(F)cc1
InChIInChI=1S/C18H26FNO4/c1-18(2,3)24-17(23)20-9-8-13(10-21)15(11-22)16(20)12-4-6-14(19)7-5-12/h4-7,13,15-16,21-22H,8-11H2,1-3H3/t13-,15-,16?/m1/s1
InChIKeyDQTWYZZJTWIAJT-CWSLVUQWSA-N
MW339.41 g/mol
LogP2.72
Rot. Bonds3

About tert-butyl (3R,4S)-2-(4-fluorophenyl)-3,4-bis(hydroxymethyl)piperidine-1-carboxylate

tert-butyl (3R,4S)-2-(4-fluorophenyl)-3,4-bis(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 59438617) has the molecular formula C18H26FNO4 and a molecular weight of 339.41 g/mol. Its IUPAC name is tert-butyl (3R,4S)-2-(4-fluorophenyl)-3,4-bis(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-2-(4-fluorophenyl)-3,4-bis(hydroxymethyl)piperidine-1-carboxylate
PubChem CID59438617
Molecular FormulaC18H26FNO4
Molecular Weight339.41 g/mol
Exact Mass339.18
IUPAC Nametert-butyl (3R,4S)-2-(4-fluorophenyl)-3,4-bis(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CO)[C@@H](CO)C1c1ccc(F)cc1
InChIInChI=1S/C18H26FNO4/c1-18(2,3)24-17(23)20-9-8-13(10-21)15(11-22)16(20)12-4-6-14(19)7-5-12/h4-7,13,15-16,21-22H,8-11H2,1-3H3/t13-,15-,16?/m1/s1
InChIKeyDQTWYZZJTWIAJT-CWSLVUQWSA-N
XLogP2.72
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-2-(4-fluorophenyl)-3,4-bis(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-2-(4-fluorophenyl)-3,4-bis(hydroxymethyl)piperidine-1-carboxylate (CID 59438617) is tert-butyl (3R,4S)-2-(4-fluorophenyl)-3,4-bis(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-2-(4-fluorophenyl)-3,4-bis(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-2-(4-fluorophenyl)-3,4-bis(hydroxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](CO)[C@@H](CO)C1c1ccc(F)cc1.
What is the InChIKey of tert-butyl (3R,4S)-2-(4-fluorophenyl)-3,4-bis(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is DQTWYZZJTWIAJT-CWSLVUQWSA-N. The full InChI is InChI=1S/C18H26FNO4/c1-18(2,3)24-17(23)20-9-8-13(10-21)15(11-22)16(20)12-4-6-14(19)7-5-12/h4-7,13,15-16,21-22H,8-11H2,1-3H3/t13-,15-,16?/m1/s1.
What are the key properties of tert-butyl (3R,4S)-2-(4-fluorophenyl)-3,4-bis(hydroxymethyl)piperidine-1-carboxylate?
tert-butyl (3R,4S)-2-(4-fluorophenyl)-3,4-bis(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 339.41 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-2-(4-fluorophenyl)-3,4-bis(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 59438617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).