tert-butyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate

C27H46ClNO4Si — CID 72529606

IUPACtert-butyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(O)(CCCCO[Si](C)(C)C(C)(C)C)c2cccc(Cl)c2)C1
InChIInChI=1S/C27H46ClNO4Si/c1-25(2,3)33-24(30)29-17-12-14-22(20-29)27(31,21-13-11-15-23(28)19-21)16-9-10-18-32-34(7,8)26(4,5)6/h11,13,15,19,22,31H,9-10,12,14,16-18,20H2,1-8H3
InChIKeyMDDPNKDOWAQLSL-UHFFFAOYSA-N
MW512.21 g/mol
LogP7.37
Rot. Bonds8

About tert-butyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate

tert-butyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate (PubChem CID 72529606) has the molecular formula C27H46ClNO4Si and a molecular weight of 512.21 g/mol. Its IUPAC name is tert-butyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate
PubChem CID72529606
Molecular FormulaC27H46ClNO4Si
Molecular Weight512.21 g/mol
Exact Mass511.29
IUPAC Nametert-butyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(O)(CCCCO[Si](C)(C)C(C)(C)C)c2cccc(Cl)c2)C1
InChIInChI=1S/C27H46ClNO4Si/c1-25(2,3)33-24(30)29-17-12-14-22(20-29)27(31,21-13-11-15-23(28)19-21)16-9-10-18-32-34(7,8)26(4,5)6/h11,13,15,19,22,31H,9-10,12,14,16-18,20H2,1-8H3
InChIKeyMDDPNKDOWAQLSL-UHFFFAOYSA-N
XLogP7.37
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.21
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate
CID 59201358
tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate
CID 68713595
tert-butyl (3R)-3-[(1R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1-(3-chlorophenyl)butyl]piperidine-1-carboxylate
CID 59201612
tert-butyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1-(3-chlorophenyl)butyl]piperidine-1-carboxylate
CID 72529700
tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxy-2-(2-methoxyethoxy)ethyl]piperidine-1-carboxylate
CID 67188750
tert-butyl 3-[(1S)-1-(3-bromophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate
CID 67190161
tert-butyl (3R)-3-[(1S)-4-amino-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate;1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea
CID 158501411
tert-butyl 3-[1-(2-aminoethoxy)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 72529637
(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[4,4-dimethyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide
CID 67193596
tert-butyl (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate
CID 59383037
tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-(2-methylsulfonyloxyethoxy)butyl]piperidine-1-carboxylate
CID 59201550
(3R,4S)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-hydroxy-5-methyl-3-(methylaminomethyl)hexan-1-one
CID 58247100

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate (CID 72529606) is tert-butyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(O)(CCCCO[Si](C)(C)C(C)(C)C)c2cccc(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate?
The InChIKey is MDDPNKDOWAQLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46ClNO4Si/c1-25(2,3)33-24(30)29-17-12-14-22(20-29)27(31,21-13-11-15-23(28)19-21)16-9-10-18-32-34(7,8)26(4,5)6/h11,13,15,19,22,31H,9-10,12,14,16-18,20H2,1-8H3.
What are the key properties of tert-butyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate?
tert-butyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate has a molecular weight of 512.21 g/mol, XLogP of 7.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate is sourced from PubChem (CID 72529606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).