tert-butyl 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]piperidine-1-carboxylate

C24H29Cl2NO4 — CID 58758910

IUPACtert-butyl 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2c(Cl)cc(OCc3ccccc3)cc2Cl)CC1
InChIInChI=1S/C24H29Cl2NO4/c1-24(2,3)31-23(28)27-11-9-18(10-12-27)16-30-22-20(25)13-19(14-21(22)26)29-15-17-7-5-4-6-8-17/h4-8,13-14,18H,9-12,15-16H2,1-3H3
InChIKeyJNYKIUSZAJXORL-UHFFFAOYSA-N
MW466.41 g/mol
LogP6.60
Rot. Bonds6

About tert-butyl 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]piperidine-1-carboxylate

tert-butyl 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]piperidine-1-carboxylate (PubChem CID 58758910) has the molecular formula C24H29Cl2NO4 and a molecular weight of 466.41 g/mol. Its IUPAC name is tert-butyl 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]piperidine-1-carboxylate
PubChem CID58758910
Molecular FormulaC24H29Cl2NO4
Molecular Weight466.41 g/mol
Exact Mass465.15
IUPAC Nametert-butyl 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2c(Cl)cc(OCc3ccccc3)cc2Cl)CC1
InChIInChI=1S/C24H29Cl2NO4/c1-24(2,3)31-23(28)27-11-9-18(10-12-27)16-30-22-20(25)13-19(14-21(22)26)29-15-17-7-5-4-6-8-17/h4-8,13-14,18H,9-12,15-16H2,1-3H3
InChIKeyJNYKIUSZAJXORL-UHFFFAOYSA-N
XLogP6.60
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.41
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

2-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 175684084
tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 154662433
tert-butyl 4-[[(2S)-2-hydroxy-2-phenyl-2-(3-phenylmethoxyphenyl)acetyl]oxymethyl]piperidine-1-carboxylate
CID 122461753
tert-butyl 4-[(3R)-3-[(2,6-dichloro-4-phenylmethoxyphenyl)methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 66671553
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
tert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11248636
tert-butyl 4-[(5-phenylmethoxy-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 171082980
tert-butyl 4-[(2-chloro-5-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 166624650
tert-butyl 4-[(3-phenylmethoxyphenyl)methoxy]piperidine-1-carboxylate
CID 171082503
4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]-1-formylpiperidine-2-carboxylic acid
CID 87724664
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phthalic acid
CID 134579774

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]piperidine-1-carboxylate (CID 58758910) is tert-butyl 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2c(Cl)cc(OCc3ccccc3)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]piperidine-1-carboxylate?
The InChIKey is JNYKIUSZAJXORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2NO4/c1-24(2,3)31-23(28)27-11-9-18(10-12-27)16-30-22-20(25)13-19(14-21(22)26)29-15-17-7-5-4-6-8-17/h4-8,13-14,18H,9-12,15-16H2,1-3H3.
What are the key properties of tert-butyl 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]piperidine-1-carboxylate has a molecular weight of 466.41 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58758910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).