tert-butyl (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate

C20H29FN2O2 — CID 58169856

IUPACtert-butyl (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate
SMILESC=CC[C@@]1(N)CCN(C(=O)OC(C)(C)C)[C@@H](c2ccc(F)cc2C)C1
InChIInChI=1S/C20H29FN2O2/c1-6-9-20(22)10-11-23(18(24)25-19(3,4)5)17(13-20)16-8-7-15(21)12-14(16)2/h6-8,12,17H,1,9-11,13,22H2,2-5H3/t17-,20-/m1/s1
InChIKeyXGLITJDSJMSAAN-YLJYHZDGSA-N
MW348.46 g/mol
LogP4.48
Rot. Bonds3

About tert-butyl (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate

tert-butyl (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate (PubChem CID 58169856) has the molecular formula C20H29FN2O2 and a molecular weight of 348.46 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate
PubChem CID58169856
Molecular FormulaC20H29FN2O2
Molecular Weight348.46 g/mol
Exact Mass348.22
IUPAC Nametert-butyl (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate
SMILESC=CC[C@@]1(N)CCN(C(=O)OC(C)(C)C)[C@@H](c2ccc(F)cc2C)C1
InChIInChI=1S/C20H29FN2O2/c1-6-9-20(22)10-11-23(18(24)25-19(3,4)5)17(13-20)16-8-7-15(21)12-14(16)2/h6-8,12,17H,1,9-11,13,22H2,2-5H3/t17-,20-/m1/s1
InChIKeyXGLITJDSJMSAAN-YLJYHZDGSA-N
XLogP4.48
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate (CID 58169856) is tert-butyl (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate is C=CC[C@@]1(N)CCN(C(=O)OC(C)(C)C)[C@@H](c2ccc(F)cc2C)C1.
What is the InChIKey of tert-butyl (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate?
The InChIKey is XGLITJDSJMSAAN-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H29FN2O2/c1-6-9-20(22)10-11-23(18(24)25-19(3,4)5)17(13-20)16-8-7-15(21)12-14(16)2/h6-8,12,17H,1,9-11,13,22H2,2-5H3/t17-,20-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate?
tert-butyl (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate has a molecular weight of 348.46 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate is sourced from PubChem (CID 58169856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).