tert-butyl (3R,3'R)-5,6-difluoro-3'-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate

C18H23F2NO4 — CID 149433806

IUPACtert-butyl (3R,3'R)-5,6-difluoro-3'-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@]2(OCc3cc(F)c(F)cc32)[C@@H](CO)C1
InChIInChI=1S/C18H23F2NO4/c1-17(2,3)25-16(23)21-5-4-18(12(8-21)9-22)13-7-15(20)14(19)6-11(13)10-24-18/h6-7,12,22H,4-5,8-10H2,1-3H3/t12-,18-/m1/s1
InChIKeyAQKWBYHTHQIKGQ-KZULUSFZSA-N
MW355.38 g/mol
LogP2.94
Rot. Bonds1

About tert-butyl (3R,3'R)-5,6-difluoro-3'-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate

tert-butyl (3R,3'R)-5,6-difluoro-3'-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate (PubChem CID 149433806) has the molecular formula C18H23F2NO4 and a molecular weight of 355.38 g/mol. Its IUPAC name is tert-butyl (3R,3'R)-5,6-difluoro-3'-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,3'R)-5,6-difluoro-3'-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate
PubChem CID149433806
Molecular FormulaC18H23F2NO4
Molecular Weight355.38 g/mol
Exact Mass355.16
IUPAC Nametert-butyl (3R,3'R)-5,6-difluoro-3'-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@]2(OCc3cc(F)c(F)cc32)[C@@H](CO)C1
InChIInChI=1S/C18H23F2NO4/c1-17(2,3)25-16(23)21-5-4-18(12(8-21)9-22)13-7-15(20)14(19)6-11(13)10-24-18/h6-7,12,22H,4-5,8-10H2,1-3H3/t12-,18-/m1/s1
InChIKeyAQKWBYHTHQIKGQ-KZULUSFZSA-N
XLogP2.94
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3R,3'R)-5,6-difluoro-3'-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl 6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-carboxylate
CID 69000949
tert-butyl 3'-iodo-3-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate
CID 118174395
tert-butyl 3-(2-aminoethyl)-4-fluoro-4-methylpiperidine-1-carboxylate
CID 131997090
tert-butyl 5,6-difluorospiro[indene-1,4'-piperidine]-1'-carboxylate
CID 10087410
tert-butyl (1R,6S)-6-(4-chlorophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124561978
tert-butyl (3R,4R)-4-cyclopropyl-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 118668070
tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902538
tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536
tert-butyl (3R,4R)-4-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylate
CID 123244551
tert-butyl 5-(3,6-difluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 155894943
tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746123
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,3'R)-5,6-difluoro-3'-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (3R,3'R)-5,6-difluoro-3'-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate (CID 149433806) is tert-butyl (3R,3'R)-5,6-difluoro-3'-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (3R,3'R)-5,6-difluoro-3'-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (3R,3'R)-5,6-difluoro-3'-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CC[C@@]2(OCc3cc(F)c(F)cc32)[C@@H](CO)C1.
What is the InChIKey of tert-butyl (3R,3'R)-5,6-difluoro-3'-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate?
The InChIKey is AQKWBYHTHQIKGQ-KZULUSFZSA-N. The full InChI is InChI=1S/C18H23F2NO4/c1-17(2,3)25-16(23)21-5-4-18(12(8-21)9-22)13-7-15(20)14(19)6-11(13)10-24-18/h6-7,12,22H,4-5,8-10H2,1-3H3/t12-,18-/m1/s1.
What are the key properties of tert-butyl (3R,3'R)-5,6-difluoro-3'-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate?
tert-butyl (3R,3'R)-5,6-difluoro-3'-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate has a molecular weight of 355.38 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,3'R)-5,6-difluoro-3'-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 149433806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).