tert-butyl 4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-3-formyl-4-hydroxypiperidine-1-carboxylate

C24H35F2NO6 — CID 87122028

IUPACtert-butyl 4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-3-formyl-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)OCC(F)(F)COCc1ccc(C2(O)CCN(C(=O)OC(C)(C)C)CC2C=O)cc1
InChIInChI=1S/C24H35F2NO6/c1-17(2)32-16-23(25,26)15-31-14-18-6-8-19(9-7-18)24(30)10-11-27(12-20(24)13-28)21(29)33-22(3,4)5/h6-9,13,17,20,30H,10-12,14-16H2,1-5H3
InChIKeyHNQYPCNEHPSVSL-UHFFFAOYSA-N
MW471.54 g/mol
LogP3.91
Rot. Bonds9

About tert-butyl 4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-3-formyl-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-3-formyl-4-hydroxypiperidine-1-carboxylate (PubChem CID 87122028) has the molecular formula C24H35F2NO6 and a molecular weight of 471.54 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-3-formyl-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-3-formyl-4-hydroxypiperidine-1-carboxylate
PubChem CID87122028
Molecular FormulaC24H35F2NO6
Molecular Weight471.54 g/mol
Exact Mass471.24
IUPAC Nametert-butyl 4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-3-formyl-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)OCC(F)(F)COCc1ccc(C2(O)CCN(C(=O)OC(C)(C)C)CC2C=O)cc1
InChIInChI=1S/C24H35F2NO6/c1-17(2)32-16-23(25,26)15-31-14-18-6-8-19(9-7-18)24(30)10-11-27(12-20(24)13-28)21(29)33-22(3,4)5/h6-9,13,17,20,30H,10-12,14-16H2,1-5H3
InChIKeyHNQYPCNEHPSVSL-UHFFFAOYSA-N
XLogP3.91
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-3-formyl-4-hydroxypiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-bromo-1,2-oxazol-3-yl]-4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate
CID 66724341
tert-butyl 4-(4-chlorophenyl)-3-ethyl-4-hydroxypiperidine-1-carboxylate
CID 66757895
tert-butyl 3,4-dihydroxy-4-phenylpiperidine-1-carboxylate
CID 20870871
tert-butyl (3R)-3-formyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 166506659
tert-butyl (3R,4R)-4-(3-fluoro-4-methylphenyl)-4-hydroxy-3-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylate
CID 123244551
tert-butyl (3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
CID 68509459
tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 139270563
tert-butyl 4-[4-[(4-fluorophenyl)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate
CID 22599961
tert-butyl 4-hydroxy-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 163385509
tert-butyl 4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 41200103
tert-butyl (3S,4R)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[2-methyl-4-[2-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]phenyl]piperidine-1-carboxylate
CID 66724150
tert-butyl 4-methyl-4-[(4-methylphenyl)methoxy]piperidine-1-carboxylate
CID 103915896

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-3-formyl-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-3-formyl-4-hydroxypiperidine-1-carboxylate (CID 87122028) is tert-butyl 4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-3-formyl-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-3-formyl-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-3-formyl-4-hydroxypiperidine-1-carboxylate is CC(C)OCC(F)(F)COCc1ccc(C2(O)CCN(C(=O)OC(C)(C)C)CC2C=O)cc1.
What is the InChIKey of tert-butyl 4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-3-formyl-4-hydroxypiperidine-1-carboxylate?
The InChIKey is HNQYPCNEHPSVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F2NO6/c1-17(2)32-16-23(25,26)15-31-14-18-6-8-19(9-7-18)24(30)10-11-27(12-20(24)13-28)21(29)33-22(3,4)5/h6-9,13,17,20,30H,10-12,14-16H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-3-formyl-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-3-formyl-4-hydroxypiperidine-1-carboxylate has a molecular weight of 471.54 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-3-formyl-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 87122028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).