tert-butyl 4-[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]piperidine-1-carboxylate

C29H38ClNO6 — CID 77424211

IUPACtert-butyl 4-[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(Cc3cc(C4CC(O)CC(CO)O4)ccc3Cl)cc2)CC1
InChIInChI=1S/C29H38ClNO6/c1-29(2,3)37-28(34)31-12-10-24(11-13-31)35-23-7-4-19(5-8-23)14-21-15-20(6-9-26(21)30)27-17-22(33)16-25(18-32)36-27/h4-9,15,22,24-25,27,32-33H,10-14,16-18H2,1-3H3
InChIKeyMQGWOZCCZCHPBH-UHFFFAOYSA-N
MW532.08 g/mol
LogP5.28
Rot. Bonds6

About tert-butyl 4-[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]piperidine-1-carboxylate (PubChem CID 77424211) has the molecular formula C29H38ClNO6 and a molecular weight of 532.08 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]piperidine-1-carboxylate
PubChem CID77424211
Molecular FormulaC29H38ClNO6
Molecular Weight532.08 g/mol
Exact Mass531.24
IUPAC Nametert-butyl 4-[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(Cc3cc(C4CC(O)CC(CO)O4)ccc3Cl)cc2)CC1
InChIInChI=1S/C29H38ClNO6/c1-29(2,3)37-28(34)31-12-10-24(11-13-31)35-23-7-4-19(5-8-23)14-21-15-20(6-9-26(21)30)27-17-22(33)16-25(18-32)36-27/h4-9,15,22,24-25,27,32-33H,10-14,16-18H2,1-3H3
InChIKeyMQGWOZCCZCHPBH-UHFFFAOYSA-N
XLogP5.28
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.08
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 77424294
2-[4-chloro-3-[[4-[(E)-3-cyclopropylprop-2-enoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 134485104
2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 143768214
2-[3-[[4-(azetidin-3-ylmethoxy)phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxan-4-ol
CID 131968298
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate
CID 11212544
butan-1-ol;(2R,4R,6S)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143726294
4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(oxolan-3-yloxy)phenyl]methyl]benzonitrile
CID 143526204
(2R)-1-[[(2S,4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 143959136
tert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate
CID 171833683

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]piperidine-1-carboxylate (CID 77424211) is tert-butyl 4-[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(Cc3cc(C4CC(O)CC(CO)O4)ccc3Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is MQGWOZCCZCHPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClNO6/c1-29(2,3)37-28(34)31-12-10-24(11-13-31)35-23-7-4-19(5-8-23)14-21-15-20(6-9-26(21)30)27-17-22(33)16-25(18-32)36-27/h4-9,15,22,24-25,27,32-33H,10-14,16-18H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 532.08 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 77424211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).