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

C20H27FN2O3 — CID 68712529

IUPACtert-butyl 3-[(R)-cyanomethoxy-(5-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate
SMILESCc1ccc(F)cc1[C@H](OCC#N)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H27FN2O3/c1-14-7-8-16(21)12-17(14)18(25-11-9-22)15-6-5-10-23(13-15)19(24)26-20(2,3)4/h7-8,12,15,18H,5-6,10-11,13H2,1-4H3/t15?,18-/m1/s1
InChIKeyDHPCSPRELGPJSI-KPMSDPLLSA-N
MW362.45 g/mol
LogP4.36
Rot. Bonds4

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

tert-butyl 3-[(R)-cyanomethoxy-(5-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate (PubChem CID 68712529) has the molecular formula C20H27FN2O3 and a molecular weight of 362.45 g/mol. Its IUPAC name is tert-butyl 3-[(R)-cyanomethoxy-(5-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(R)-cyanomethoxy-(5-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate
PubChem CID68712529
Molecular FormulaC20H27FN2O3
Molecular Weight362.45 g/mol
Exact Mass362.20
IUPAC Nametert-butyl 3-[(R)-cyanomethoxy-(5-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate
SMILESCc1ccc(F)cc1[C@H](OCC#N)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H27FN2O3/c1-14-7-8-16(21)12-17(14)18(25-11-9-22)15-6-5-10-23(13-15)19(24)26-20(2,3)4/h7-8,12,15,18H,5-6,10-11,13H2,1-4H3/t15?,18-/m1/s1
InChIKeyDHPCSPRELGPJSI-KPMSDPLLSA-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-[cyanomethoxy-(4-fluoro-3-methylphenyl)methyl]piperidine-1-carboxylate
CID 143487009
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 3-[2-(4-fluoro-2-methylphenyl)ethylamino]piperidine-1-carboxylate
CID 113254137
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
tert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092895
tert-butyl 3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
CID 67191107
tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate
CID 59382850
tert-butyl 3-[(5-fluoro-2-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107093000
tert-butyl 3-[2-acetamidoethoxy-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate
CID 68692168
tert-butyl (3R)-3-[(R)-(2,3-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 141177835

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(R)-cyanomethoxy-(5-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(R)-cyanomethoxy-(5-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate (CID 68712529) is tert-butyl 3-[(R)-cyanomethoxy-(5-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(R)-cyanomethoxy-(5-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(R)-cyanomethoxy-(5-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate is Cc1ccc(F)cc1[C@H](OCC#N)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(R)-cyanomethoxy-(5-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate?
The InChIKey is DHPCSPRELGPJSI-KPMSDPLLSA-N. The full InChI is InChI=1S/C20H27FN2O3/c1-14-7-8-16(21)12-17(14)18(25-11-9-22)15-6-5-10-23(13-15)19(24)26-20(2,3)4/h7-8,12,15,18H,5-6,10-11,13H2,1-4H3/t15?,18-/m1/s1.
What are the key properties of tert-butyl 3-[(R)-cyanomethoxy-(5-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate?
tert-butyl 3-[(R)-cyanomethoxy-(5-fluoro-2-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-[(R)-cyanomethoxy-(5-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 68712529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).