tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate

C16H23FN2O2 — CID 39872120

IUPACtert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2ccc(F)cc2)[C@H](N)C1
InChIInChI=1S/C16H23FN2O2/c1-16(2,3)21-15(20)19-9-8-13(14(18)10-19)11-4-6-12(17)7-5-11/h4-7,13-14H,8-10,18H2,1-3H3/t13-,14-/m1/s1
InChIKeyDWRQZVPMOAKIDV-ZIAGYGMSSA-N
MW294.37 g/mol
LogP2.88
Rot. Bonds1

About tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate

tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate (PubChem CID 39872120) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
PubChem CID39872120
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Nametert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2ccc(F)cc2)[C@H](N)C1
InChIInChI=1S/C16H23FN2O2/c1-16(2,3)21-15(20)19-9-8-13(14(18)10-19)11-4-6-12(17)7-5-11/h4-7,13-14H,8-10,18H2,1-3H3/t13-,14-/m1/s1
InChIKeyDWRQZVPMOAKIDV-ZIAGYGMSSA-N
XLogP2.88
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R,4S)-4-amino-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 58356142
tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159
tert-butyl (3R,4R)-3-amino-4-pyridin-4-ylpiperidine-1-carboxylate
CID 97357623
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656
tert-butyl 4-(4-fluorophenyl)-3-formylpiperidine-1-carboxylate
CID 86604441
tert-butyl (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 129387404
tert-butyl (3S,4R)-3-amino-4-(3-fluoro-4-methoxyphenyl)piperidine-1-carboxylate
CID 95566620
tert-butyl (3S,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate
CID 95566719
tert-butyl (3R,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate
CID 95566717
tert-butyl (3R,4R)-3-amino-4-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 95566662
tert-butyl (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate
CID 39872174
tert-butyl (3S,4R)-3-amino-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872224

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate (CID 39872120) is tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](c2ccc(F)cc2)[C@H](N)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is DWRQZVPMOAKIDV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-16(2,3)21-15(20)19-9-8-13(14(18)10-19)11-4-6-12(17)7-5-11/h4-7,13-14H,8-10,18H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate?
tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 294.37 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 39872120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).