[(E)-but-2-en-2-yl] (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate

C20H27FN2O2 — CID 88991814

IUPAC[(E)-but-2-en-2-yl] (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate
SMILESC=CC[C@@]1(N)CCN(C(=O)O/C(C)=C/C)[C@@H](c2ccc(F)cc2C)C1
InChIInChI=1S/C20H27FN2O2/c1-5-9-20(22)10-11-23(19(24)25-15(4)6-2)18(13-20)17-8-7-16(21)12-14(17)3/h5-8,12,18H,1,9-11,13,22H2,2-4H3/b15-6+/t18-,20-/m1/s1
InChIKeyZOFZDASCJZZQEI-OILQGCAXSA-N
MW346.45 g/mol
LogP4.60
Rot. Bonds4

About [(E)-but-2-en-2-yl] (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate

[(E)-but-2-en-2-yl] (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate (PubChem CID 88991814) has the molecular formula C20H27FN2O2 and a molecular weight of 346.45 g/mol. Its IUPAC name is [(E)-but-2-en-2-yl] (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[(E)-but-2-en-2-yl] (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate
PubChem CID88991814
Molecular FormulaC20H27FN2O2
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC Name[(E)-but-2-en-2-yl] (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate
SMILESC=CC[C@@]1(N)CCN(C(=O)O/C(C)=C/C)[C@@H](c2ccc(F)cc2C)C1
InChIInChI=1S/C20H27FN2O2/c1-5-9-20(22)10-11-23(19(24)25-15(4)6-2)18(13-20)17-8-7-16(21)12-14(17)3/h5-8,12,18H,1,9-11,13,22H2,2-4H3/b15-6+/t18-,20-/m1/s1
InChIKeyZOFZDASCJZZQEI-OILQGCAXSA-N
XLogP4.60
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-en-2-yl] (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate?
The IUPAC name of [(E)-but-2-en-2-yl] (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate (CID 88991814) is [(E)-but-2-en-2-yl] (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate.
What is the SMILES notation for [(E)-but-2-en-2-yl] (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate?
The canonical SMILES for [(E)-but-2-en-2-yl] (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate is C=CC[C@@]1(N)CCN(C(=O)O/C(C)=C/C)[C@@H](c2ccc(F)cc2C)C1.
What is the InChIKey of [(E)-but-2-en-2-yl] (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate?
The InChIKey is ZOFZDASCJZZQEI-OILQGCAXSA-N. The full InChI is InChI=1S/C20H27FN2O2/c1-5-9-20(22)10-11-23(19(24)25-15(4)6-2)18(13-20)17-8-7-16(21)12-14(17)3/h5-8,12,18H,1,9-11,13,22H2,2-4H3/b15-6+/t18-,20-/m1/s1.
What are the key properties of [(E)-but-2-en-2-yl] (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate?
[(E)-but-2-en-2-yl] (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate has a molecular weight of 346.45 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-en-2-yl] (2R,4R)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylate is sourced from PubChem (CID 88991814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).