tert-butyl 3-fluoro-4-[4-(2-isocyanoacetyl)-3-methoxyphenyl]piperidine-1-carboxylate

C20H25FN2O4 — CID 140756657

IUPACtert-butyl 3-fluoro-4-[4-(2-isocyanoacetyl)-3-methoxyphenyl]piperidine-1-carboxylate
SMILES[C-]#[N+]CC(=O)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2F)cc1OC
InChIInChI=1S/C20H25FN2O4/c1-20(2,3)27-19(25)23-9-8-14(16(21)12-23)13-6-7-15(17(24)11-22-4)18(10-13)26-5/h6-7,10,14,16H,8-9,11-12H2,1-3,5H3
InChIKeyTYQITQSNOYRKIM-UHFFFAOYSA-N
MW376.43 g/mol
LogP3.86
Rot. Bonds4

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

tert-butyl 3-fluoro-4-[4-(2-isocyanoacetyl)-3-methoxyphenyl]piperidine-1-carboxylate (PubChem CID 140756657) has the molecular formula C20H25FN2O4 and a molecular weight of 376.43 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-[4-(2-isocyanoacetyl)-3-methoxyphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-[4-(2-isocyanoacetyl)-3-methoxyphenyl]piperidine-1-carboxylate
PubChem CID140756657
Molecular FormulaC20H25FN2O4
Molecular Weight376.43 g/mol
Exact Mass376.18
IUPAC Nametert-butyl 3-fluoro-4-[4-(2-isocyanoacetyl)-3-methoxyphenyl]piperidine-1-carboxylate
SMILES[C-]#[N+]CC(=O)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2F)cc1OC
InChIInChI=1S/C20H25FN2O4/c1-20(2,3)27-19(25)23-9-8-14(16(21)12-23)13-6-7-15(17(24)11-22-4)18(10-13)26-5/h6-7,10,14,16H,8-9,11-12H2,1-3,5H3
InChIKeyTYQITQSNOYRKIM-UHFFFAOYSA-N
XLogP3.86
TPSA60.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.86
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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Related Compounds

tert-butyl 3-fluoro-4-(3-methoxy-4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 118294750
tert-butyl (4S)-3-fluoro-4-(4-hydroxyphenyl)piperidine-1-carboxylate;ethane
CID 144885917
4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 83855966
tert-butyl (3R,4R)-3-amino-4-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 95566662
tert-butyl (3S,4R)-4-(4-butoxyphenyl)-3-fluoropiperidine-1-carboxylate
CID 118221140
tert-butyl (3S,4R)-3-amino-4-(3-fluoro-4-methoxyphenyl)piperidine-1-carboxylate
CID 95566620
tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate
CID 169494828
tert-butyl 2-[4-(2-cyanoacetyl)-3-methoxyphenyl]morpholine-4-carboxylate
CID 123778325
tert-butyl 4-(3,4-difluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54596037
tert-butyl 3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidine-1-carboxylate
CID 154587108
tert-butyl (3S,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate
CID 95566722
tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate
CID 11726110

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-[4-(2-isocyanoacetyl)-3-methoxyphenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-4-[4-(2-isocyanoacetyl)-3-methoxyphenyl]piperidine-1-carboxylate (CID 140756657) is tert-butyl 3-fluoro-4-[4-(2-isocyanoacetyl)-3-methoxyphenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-4-[4-(2-isocyanoacetyl)-3-methoxyphenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-4-[4-(2-isocyanoacetyl)-3-methoxyphenyl]piperidine-1-carboxylate is [C-]#[N+]CC(=O)c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2F)cc1OC.
What is the InChIKey of tert-butyl 3-fluoro-4-[4-(2-isocyanoacetyl)-3-methoxyphenyl]piperidine-1-carboxylate?
The InChIKey is TYQITQSNOYRKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O4/c1-20(2,3)27-19(25)23-9-8-14(16(21)12-23)13-6-7-15(17(24)11-22-4)18(10-13)26-5/h6-7,10,14,16H,8-9,11-12H2,1-3,5H3.
What are the key properties of tert-butyl 3-fluoro-4-[4-(2-isocyanoacetyl)-3-methoxyphenyl]piperidine-1-carboxylate?
tert-butyl 3-fluoro-4-[4-(2-isocyanoacetyl)-3-methoxyphenyl]piperidine-1-carboxylate has a molecular weight of 376.43 g/mol, XLogP of 3.86, 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-[4-(2-isocyanoacetyl)-3-methoxyphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 140756657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).