tert-butyl 3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidine-1-carboxylate

C24H27FN2O4 — CID 154587108

IUPACtert-butyl 3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidine-1-carboxylate
SMILES[C-]#[N+]c1cc(OC2CCN(C(=O)OC(C)(C)C)CC2F)cc(-c2ccccc2OC)c1
InChIInChI=1S/C24H27FN2O4/c1-24(2,3)31-23(28)27-11-10-22(20(25)15-27)30-18-13-16(12-17(14-18)26-4)19-8-6-7-9-21(19)29-5/h6-9,12-14,20,22H,10-11,15H2,1-3,5H3
InChIKeyOPLVZWLCESDIAL-UHFFFAOYSA-N
MW426.49 g/mol
LogP5.64
Rot. Bonds4

About tert-butyl 3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidine-1-carboxylate

tert-butyl 3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidine-1-carboxylate (PubChem CID 154587108) has the molecular formula C24H27FN2O4 and a molecular weight of 426.49 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidine-1-carboxylate
PubChem CID154587108
Molecular FormulaC24H27FN2O4
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Nametert-butyl 3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidine-1-carboxylate
SMILES[C-]#[N+]c1cc(OC2CCN(C(=O)OC(C)(C)C)CC2F)cc(-c2ccccc2OC)c1
InChIInChI=1S/C24H27FN2O4/c1-24(2,3)31-23(28)27-11-10-22(20(25)15-27)30-18-13-16(12-17(14-18)26-4)19-8-6-7-9-21(19)29-5/h6-9,12-14,20,22H,10-11,15H2,1-3,5H3
InChIKeyOPLVZWLCESDIAL-UHFFFAOYSA-N
XLogP5.64
TPSA52.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidine-1-carboxylate (CID 154587108) is tert-butyl 3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidine-1-carboxylate is [C-]#[N+]c1cc(OC2CCN(C(=O)OC(C)(C)C)CC2F)cc(-c2ccccc2OC)c1.
What is the InChIKey of tert-butyl 3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidine-1-carboxylate?
The InChIKey is OPLVZWLCESDIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4/c1-24(2,3)31-23(28)27-11-10-22(20(25)15-27)30-18-13-16(12-17(14-18)26-4)19-8-6-7-9-21(19)29-5/h6-9,12-14,20,22H,10-11,15H2,1-3,5H3.
What are the key properties of tert-butyl 3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidine-1-carboxylate?
tert-butyl 3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidine-1-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 154587108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).