tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(cyanomethoxy)methyl]piperidine-1-carboxylate

C19H24ClFN2O3 — CID 67365681

IUPACtert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(cyanomethoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]([C@@H](OCC#N)c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C19H24ClFN2O3/c1-19(2,3)26-18(24)23-7-4-5-13(12-23)17(25-8-6-22)14-9-15(20)11-16(21)10-14/h9-11,13,17H,4-5,7-8,12H2,1-3H3/t13-,17-/m1/s1
InChIKeySTOOLJCKBFKFGM-CXAGYDPISA-N
MW382.86 g/mol
LogP4.71
Rot. Bonds4

About tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(cyanomethoxy)methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(cyanomethoxy)methyl]piperidine-1-carboxylate (PubChem CID 67365681) has the molecular formula C19H24ClFN2O3 and a molecular weight of 382.86 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(cyanomethoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(cyanomethoxy)methyl]piperidine-1-carboxylate
PubChem CID67365681
Molecular FormulaC19H24ClFN2O3
Molecular Weight382.86 g/mol
Exact Mass382.15
IUPAC Nametert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(cyanomethoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]([C@@H](OCC#N)c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C19H24ClFN2O3/c1-19(2,3)26-18(24)23-7-4-5-13(12-23)17(25-8-6-22)14-9-15(20)11-16(21)10-14/h9-11,13,17H,4-5,7-8,12H2,1-3H3/t13-,17-/m1/s1
InChIKeySTOOLJCKBFKFGM-CXAGYDPISA-N
XLogP4.71
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.86
LogP ≤ 54.71
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 3-[(R)-cyanomethoxy-(5-fluoro-2-methylphenyl)methyl]piperidine-1-carboxylate
CID 68712529
butyl 3-[(R)-2-aminoethoxy-(3-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate
CID 69262349
3-[(R)-2-aminoethoxy-(3-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylic acid
CID 69266324
tert-butyl (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate
CID 59201433
tert-butyl 3-[(3-chloro-5-fluoroanilino)methyl]piperidine-1-carboxylate
CID 107364244
tert-butyl 3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
CID 67191107
tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 44555022
tert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 143486993
tert-butyl 3-[[2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetyl]amino]piperidine-1-carboxylate
CID 67066787
tert-butyl (3R)-3-[(R)-2-aminoethoxy-(5-chloro-2-methylphenyl)methyl]piperidine-1-carboxylate
CID 58011528
tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate
CID 68708683

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(cyanomethoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(cyanomethoxy)methyl]piperidine-1-carboxylate (CID 67365681) is tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(cyanomethoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(cyanomethoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(cyanomethoxy)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]([C@@H](OCC#N)c2cc(F)cc(Cl)c2)C1.
What is the InChIKey of tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(cyanomethoxy)methyl]piperidine-1-carboxylate?
The InChIKey is STOOLJCKBFKFGM-CXAGYDPISA-N. The full InChI is InChI=1S/C19H24ClFN2O3/c1-19(2,3)26-18(24)23-7-4-5-13(12-23)17(25-8-6-22)14-9-15(20)11-16(21)10-14/h9-11,13,17H,4-5,7-8,12H2,1-3H3/t13-,17-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(cyanomethoxy)methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(cyanomethoxy)methyl]piperidine-1-carboxylate has a molecular weight of 382.86 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(cyanomethoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 67365681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).