tert-butyl 3-[[2-(azetidin-1-ylsulfonyl)-4-(1,3-dihydroisoindol-2-ylmethyl)phenoxy]methyl]piperidine-1-carboxylate

C29H39N3O5S — CID 176892353

IUPACtert-butyl 3-[[2-(azetidin-1-ylsulfonyl)-4-(1,3-dihydroisoindol-2-ylmethyl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(COc2ccc(CN3Cc4ccccc4C3)cc2S(=O)(=O)N2CCC2)C1
InChIInChI=1S/C29H39N3O5S/c1-29(2,3)37-28(33)31-13-6-8-23(18-31)21-36-26-12-11-22(16-27(26)38(34,35)32-14-7-15-32)17-30-19-24-9-4-5-10-25(24)20-30/h4-5,9-12,16,23H,6-8,13-15,17-21H2,1-3H3
InChIKeyCOAVOFSSBRKEQW-UHFFFAOYSA-N
MW541.71 g/mol
LogP4.62
Rot. Bonds7

About tert-butyl 3-[[2-(azetidin-1-ylsulfonyl)-4-(1,3-dihydroisoindol-2-ylmethyl)phenoxy]methyl]piperidine-1-carboxylate

tert-butyl 3-[[2-(azetidin-1-ylsulfonyl)-4-(1,3-dihydroisoindol-2-ylmethyl)phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 176892353) has the molecular formula C29H39N3O5S and a molecular weight of 541.71 g/mol. Its IUPAC name is tert-butyl 3-[[2-(azetidin-1-ylsulfonyl)-4-(1,3-dihydroisoindol-2-ylmethyl)phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(azetidin-1-ylsulfonyl)-4-(1,3-dihydroisoindol-2-ylmethyl)phenoxy]methyl]piperidine-1-carboxylate
PubChem CID176892353
Molecular FormulaC29H39N3O5S
Molecular Weight541.71 g/mol
Exact Mass541.26
IUPAC Nametert-butyl 3-[[2-(azetidin-1-ylsulfonyl)-4-(1,3-dihydroisoindol-2-ylmethyl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(COc2ccc(CN3Cc4ccccc4C3)cc2S(=O)(=O)N2CCC2)C1
InChIInChI=1S/C29H39N3O5S/c1-29(2,3)37-28(33)31-13-6-8-23(18-31)21-36-26-12-11-22(16-27(26)38(34,35)32-14-7-15-32)17-30-19-24-9-4-5-10-25(24)20-30/h4-5,9-12,16,23H,6-8,13-15,17-21H2,1-3H3
InChIKeyCOAVOFSSBRKEQW-UHFFFAOYSA-N
XLogP4.62
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.71
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[2-(azetidin-1-ylsulfonyl)-4-(1,3-dihydroisoindol-2-ylmethyl)phenoxy]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[4-(cyclopropylsulfamoyl)-6-(1,3-dihydroisoindol-2-ylmethyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 176892341
tert-butyl 3-[[4-(1,3-dihydroisoindol-2-ylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl]oxymethyl]piperidine-1-carboxylate
CID 176892315
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 169223787
tert-butyl (3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 175699659
tert-butyl 3-[[4-methoxycarbonyl-2-(methylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylate
CID 176892349
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
tert-butyl 3-[[4-(hydroxymethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 155887414
tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902814
4-tert-butyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzoic acid
CID 68534159
tert-butyl 3-[(2-cyano-5-methylphenoxy)methyl]piperidine-1-carboxylate
CID 166513835
tert-butyl (3S)-3-[(5-amino-2-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 118284892

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(azetidin-1-ylsulfonyl)-4-(1,3-dihydroisoindol-2-ylmethyl)phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-(azetidin-1-ylsulfonyl)-4-(1,3-dihydroisoindol-2-ylmethyl)phenoxy]methyl]piperidine-1-carboxylate (CID 176892353) is tert-butyl 3-[[2-(azetidin-1-ylsulfonyl)-4-(1,3-dihydroisoindol-2-ylmethyl)phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(azetidin-1-ylsulfonyl)-4-(1,3-dihydroisoindol-2-ylmethyl)phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(azetidin-1-ylsulfonyl)-4-(1,3-dihydroisoindol-2-ylmethyl)phenoxy]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(COc2ccc(CN3Cc4ccccc4C3)cc2S(=O)(=O)N2CCC2)C1.
What is the InChIKey of tert-butyl 3-[[2-(azetidin-1-ylsulfonyl)-4-(1,3-dihydroisoindol-2-ylmethyl)phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is COAVOFSSBRKEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O5S/c1-29(2,3)37-28(33)31-13-6-8-23(18-31)21-36-26-12-11-22(16-27(26)38(34,35)32-14-7-15-32)17-30-19-24-9-4-5-10-25(24)20-30/h4-5,9-12,16,23H,6-8,13-15,17-21H2,1-3H3.
What are the key properties of tert-butyl 3-[[2-(azetidin-1-ylsulfonyl)-4-(1,3-dihydroisoindol-2-ylmethyl)phenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[2-(azetidin-1-ylsulfonyl)-4-(1,3-dihydroisoindol-2-ylmethyl)phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 541.71 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(azetidin-1-ylsulfonyl)-4-(1,3-dihydroisoindol-2-ylmethyl)phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 176892353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).