tert-butyl (3R)-3-[(R)-(5-fluoro-2-methylphenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate

C20H27FN2O3 — CID 58011542

IUPACtert-butyl (3R)-3-[(R)-(5-fluoro-2-methylphenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate
SMILES[C-]#[N+]CO[C@@H](c1cc(F)ccc1C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H27FN2O3/c1-14-8-9-16(21)11-17(14)18(25-13-22-5)15-7-6-10-23(12-15)19(24)26-20(2,3)4/h8-9,11,15,18H,6-7,10,12-13H2,1-4H3/t15-,18-/m1/s1
InChIKeySEUULIQUMVDPLH-CRAIPNDOSA-N
MW362.45 g/mol
LogP4.72
Rot. Bonds4

About tert-butyl (3R)-3-[(R)-(5-fluoro-2-methylphenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[(R)-(5-fluoro-2-methylphenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate (PubChem CID 58011542) has the molecular formula C20H27FN2O3 and a molecular weight of 362.45 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(R)-(5-fluoro-2-methylphenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(R)-(5-fluoro-2-methylphenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate
PubChem CID58011542
Molecular FormulaC20H27FN2O3
Molecular Weight362.45 g/mol
Exact Mass362.20
IUPAC Nametert-butyl (3R)-3-[(R)-(5-fluoro-2-methylphenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate
SMILES[C-]#[N+]CO[C@@H](c1cc(F)ccc1C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H27FN2O3/c1-14-8-9-16(21)11-17(14)18(25-13-22-5)15-7-6-10-23(12-15)19(24)26-20(2,3)4/h8-9,11,15,18H,6-7,10,12-13H2,1-4H3/t15-,18-/m1/s1
InChIKeySEUULIQUMVDPLH-CRAIPNDOSA-N
XLogP4.72
TPSA43.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3R)-3-[(R)-(5-fluoro-2-methylphenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(R)-(5-fluoro-2-methylphenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate (CID 58011542) is tert-butyl (3R)-3-[(R)-(5-fluoro-2-methylphenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(R)-(5-fluoro-2-methylphenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(R)-(5-fluoro-2-methylphenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate is [C-]#[N+]CO[C@@H](c1cc(F)ccc1C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[(R)-(5-fluoro-2-methylphenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate?
The InChIKey is SEUULIQUMVDPLH-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H27FN2O3/c1-14-8-9-16(21)11-17(14)18(25-13-22-5)15-7-6-10-23(12-15)19(24)26-20(2,3)4/h8-9,11,15,18H,6-7,10,12-13H2,1-4H3/t15-,18-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(R)-(5-fluoro-2-methylphenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(R)-(5-fluoro-2-methylphenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(R)-(5-fluoro-2-methylphenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58011542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).