tert-butyl 3-[cyanomethoxy-(4-fluoro-3-methylphenyl)methyl]piperidine-1-carboxylate

C20H27FN2O3 — CID 143487009

IUPACtert-butyl 3-[cyanomethoxy-(4-fluoro-3-methylphenyl)methyl]piperidine-1-carboxylate
SMILESCc1cc(C(OCC#N)C2CCCN(C(=O)OC(C)(C)C)C2)ccc1F
InChIInChI=1S/C20H27FN2O3/c1-14-12-15(7-8-17(14)21)18(25-11-9-22)16-6-5-10-23(13-16)19(24)26-20(2,3)4/h7-8,12,16,18H,5-6,10-11,13H2,1-4H3
InChIKeyGMGBTSWUUKWLPS-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.36
Rot. Bonds4

About tert-butyl 3-[cyanomethoxy-(4-fluoro-3-methylphenyl)methyl]piperidine-1-carboxylate

tert-butyl 3-[cyanomethoxy-(4-fluoro-3-methylphenyl)methyl]piperidine-1-carboxylate (PubChem CID 143487009) has the molecular formula C20H27FN2O3 and a molecular weight of 362.45 g/mol. Its IUPAC name is tert-butyl 3-[cyanomethoxy-(4-fluoro-3-methylphenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[cyanomethoxy-(4-fluoro-3-methylphenyl)methyl]piperidine-1-carboxylate
PubChem CID143487009
Molecular FormulaC20H27FN2O3
Molecular Weight362.45 g/mol
Exact Mass362.20
IUPAC Nametert-butyl 3-[cyanomethoxy-(4-fluoro-3-methylphenyl)methyl]piperidine-1-carboxylate
SMILESCc1cc(C(OCC#N)C2CCCN(C(=O)OC(C)(C)C)C2)ccc1F
InChIInChI=1S/C20H27FN2O3/c1-14-12-15(7-8-17(14)21)18(25-11-9-22)16-6-5-10-23(13-16)19(24)26-20(2,3)4/h7-8,12,16,18H,5-6,10-11,13H2,1-4H3
InChIKeyGMGBTSWUUKWLPS-UHFFFAOYSA-N
XLogP4.36
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(R)-cyanomethoxy-(5-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate
CID 68712529
tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(cyanomethoxy)methyl]piperidine-1-carboxylate
CID 67365681
tert-butyl (3R)-3-[(R)-2-aminoethoxy-(5-chloro-2-methylphenyl)methyl]piperidine-1-carboxylate
CID 58011528
tert-butyl (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate
CID 59201433
tert-butyl 3-[(R)-2-aminoethoxy-(2,3-difluorophenyl)methyl]piperidine-1-carboxylate
CID 68715328
tert-butyl (3R)-3-[(2,3-difluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
CID 59201577
4-[fluoro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid
CID 83855983
tert-butyl 3-[(4-fluoro-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 122513398
tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate
CID 68708683
tert-butyl (3R)-3-[(R)-(2,3-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 141177835
4-[hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid
CID 83855984
tert-butyl 3-[2-methylsulfonyloxyethoxy(phenyl)methyl]piperidine-1-carboxylate
CID 58011497

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[cyanomethoxy-(4-fluoro-3-methylphenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[cyanomethoxy-(4-fluoro-3-methylphenyl)methyl]piperidine-1-carboxylate (CID 143487009) is tert-butyl 3-[cyanomethoxy-(4-fluoro-3-methylphenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[cyanomethoxy-(4-fluoro-3-methylphenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[cyanomethoxy-(4-fluoro-3-methylphenyl)methyl]piperidine-1-carboxylate is Cc1cc(C(OCC#N)C2CCCN(C(=O)OC(C)(C)C)C2)ccc1F.
What is the InChIKey of tert-butyl 3-[cyanomethoxy-(4-fluoro-3-methylphenyl)methyl]piperidine-1-carboxylate?
The InChIKey is GMGBTSWUUKWLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O3/c1-14-12-15(7-8-17(14)21)18(25-11-9-22)16-6-5-10-23(13-16)19(24)26-20(2,3)4/h7-8,12,16,18H,5-6,10-11,13H2,1-4H3.
What are the key properties of tert-butyl 3-[cyanomethoxy-(4-fluoro-3-methylphenyl)methyl]piperidine-1-carboxylate?
tert-butyl 3-[cyanomethoxy-(4-fluoro-3-methylphenyl)methyl]piperidine-1-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[cyanomethoxy-(4-fluoro-3-methylphenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 143487009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).