(3R,4R)-1-tert-butyl-3-(4-fluorophenyl)piperidine-4-carboxylic acid;hydrochloride

C16H23ClFNO2 — CID 71237779

IUPAC(3R,4R)-1-tert-butyl-3-(4-fluorophenyl)piperidine-4-carboxylic acid;hydrochloride
SMILESCC(C)(C)N1CC[C@@H](C(=O)O)[C@H](c2ccc(F)cc2)C1.Cl
InChIInChI=1S/C16H22FNO2.ClH/c1-16(2,3)18-9-8-13(15(19)20)14(10-18)11-4-6-12(17)7-5-11;/h4-7,13-14H,8-10H2,1-3H3,(H,19,20);1H/t13-,14+;/m1./s1
InChIKeyDBFJHSCCHCIUMY-DFQHDRSWSA-N
MW315.82 g/mol
LogP3.54
Rot. Bonds2

About (3R,4R)-1-tert-butyl-3-(4-fluorophenyl)piperidine-4-carboxylic acid;hydrochloride

(3R,4R)-1-tert-butyl-3-(4-fluorophenyl)piperidine-4-carboxylic acid;hydrochloride (PubChem CID 71237779) has the molecular formula C16H23ClFNO2 and a molecular weight of 315.82 g/mol. Its IUPAC name is (3R,4R)-1-tert-butyl-3-(4-fluorophenyl)piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R,4R)-1-tert-butyl-3-(4-fluorophenyl)piperidine-4-carboxylic acid;hydrochloride
PubChem CID71237779
Molecular FormulaC16H23ClFNO2
Molecular Weight315.82 g/mol
Exact Mass315.14
IUPAC Name(3R,4R)-1-tert-butyl-3-(4-fluorophenyl)piperidine-4-carboxylic acid;hydrochloride
SMILESCC(C)(C)N1CC[C@@H](C(=O)O)[C@H](c2ccc(F)cc2)C1.Cl
InChIInChI=1S/C16H22FNO2.ClH/c1-16(2,3)18-9-8-13(15(19)20)14(10-18)11-4-6-12(17)7-5-11;/h4-7,13-14H,8-10H2,1-3H3,(H,19,20);1H/t13-,14+;/m1./s1
InChIKeyDBFJHSCCHCIUMY-DFQHDRSWSA-N
XLogP3.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-tert-butyl-3-(4-fluorophenyl)piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of (3R,4R)-1-tert-butyl-3-(4-fluorophenyl)piperidine-4-carboxylic acid;hydrochloride (CID 71237779) is (3R,4R)-1-tert-butyl-3-(4-fluorophenyl)piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R,4R)-1-tert-butyl-3-(4-fluorophenyl)piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for (3R,4R)-1-tert-butyl-3-(4-fluorophenyl)piperidine-4-carboxylic acid;hydrochloride is CC(C)(C)N1CC[C@@H](C(=O)O)[C@H](c2ccc(F)cc2)C1.Cl.
What is the InChIKey of (3R,4R)-1-tert-butyl-3-(4-fluorophenyl)piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is DBFJHSCCHCIUMY-DFQHDRSWSA-N. The full InChI is InChI=1S/C16H22FNO2.ClH/c1-16(2,3)18-9-8-13(15(19)20)14(10-18)11-4-6-12(17)7-5-11;/h4-7,13-14H,8-10H2,1-3H3,(H,19,20);1H/t13-,14+;/m1./s1.
What are the key properties of (3R,4R)-1-tert-butyl-3-(4-fluorophenyl)piperidine-4-carboxylic acid;hydrochloride?
(3R,4R)-1-tert-butyl-3-(4-fluorophenyl)piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 315.82 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-tert-butyl-3-(4-fluorophenyl)piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 71237779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).