tert-butyl (3R)-3-fluoro-4-[(2-propan-2-ylphenyl)iminomethyl]piperidine-1-carboxylate

C20H29FN2O2 — CID 167457150

IUPACtert-butyl (3R)-3-fluoro-4-[(2-propan-2-ylphenyl)iminomethyl]piperidine-1-carboxylate
SMILESCC(C)c1ccccc1/N=C/C1CCN(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C20H29FN2O2/c1-14(2)16-8-6-7-9-18(16)22-12-15-10-11-23(13-17(15)21)19(24)25-20(3,4)5/h6-9,12,14-15,17H,10-11,13H2,1-5H3/b22-12+/t15?,17-/m0/s1
InChIKeyQWLJMDSXOWBSAB-WQKGIPLISA-N
MW348.46 g/mol
LogP5.11
Rot. Bonds3

About tert-butyl (3R)-3-fluoro-4-[(2-propan-2-ylphenyl)iminomethyl]piperidine-1-carboxylate

tert-butyl (3R)-3-fluoro-4-[(2-propan-2-ylphenyl)iminomethyl]piperidine-1-carboxylate (PubChem CID 167457150) has the molecular formula C20H29FN2O2 and a molecular weight of 348.46 g/mol. Its IUPAC name is tert-butyl (3R)-3-fluoro-4-[(2-propan-2-ylphenyl)iminomethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-fluoro-4-[(2-propan-2-ylphenyl)iminomethyl]piperidine-1-carboxylate
PubChem CID167457150
Molecular FormulaC20H29FN2O2
Molecular Weight348.46 g/mol
Exact Mass348.22
IUPAC Nametert-butyl (3R)-3-fluoro-4-[(2-propan-2-ylphenyl)iminomethyl]piperidine-1-carboxylate
SMILESCC(C)c1ccccc1/N=C/C1CCN(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C20H29FN2O2/c1-14(2)16-8-6-7-9-18(16)22-12-15-10-11-23(13-17(15)21)19(24)25-20(3,4)5/h6-9,12,14-15,17H,10-11,13H2,1-5H3/b22-12+/t15?,17-/m0/s1
InChIKeyQWLJMDSXOWBSAB-WQKGIPLISA-N
XLogP5.11
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.46
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-fluoro-4-[(2-propan-2-ylphenyl)iminomethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-fluoro-4-[(2-propan-2-ylphenyl)iminomethyl]piperidine-1-carboxylate (CID 167457150) is tert-butyl (3R)-3-fluoro-4-[(2-propan-2-ylphenyl)iminomethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-fluoro-4-[(2-propan-2-ylphenyl)iminomethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-fluoro-4-[(2-propan-2-ylphenyl)iminomethyl]piperidine-1-carboxylate is CC(C)c1ccccc1/N=C/C1CCN(C(=O)OC(C)(C)C)C[C@@H]1F.
What is the InChIKey of tert-butyl (3R)-3-fluoro-4-[(2-propan-2-ylphenyl)iminomethyl]piperidine-1-carboxylate?
The InChIKey is QWLJMDSXOWBSAB-WQKGIPLISA-N. The full InChI is InChI=1S/C20H29FN2O2/c1-14(2)16-8-6-7-9-18(16)22-12-15-10-11-23(13-17(15)21)19(24)25-20(3,4)5/h6-9,12,14-15,17H,10-11,13H2,1-5H3/b22-12+/t15?,17-/m0/s1.
What are the key properties of tert-butyl (3R)-3-fluoro-4-[(2-propan-2-ylphenyl)iminomethyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-fluoro-4-[(2-propan-2-ylphenyl)iminomethyl]piperidine-1-carboxylate has a molecular weight of 348.46 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-fluoro-4-[(2-propan-2-ylphenyl)iminomethyl]piperidine-1-carboxylate is sourced from PubChem (CID 167457150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).