tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate

C22H33NO7S — CID 134838011

IUPACtert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2CC(NC(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C22H33NO7S/c1-15-8-10-17(11-9-15)31(26,27)28-14-16-12-22(13-16,18(24)29-20(2,3)4)23-19(25)30-21(5,6)7/h8-11,16H,12-14H2,1-7H3,(H,23,25)
InChIKeyZEGCGJDCMJVADX-UHFFFAOYSA-N
MW455.57 g/mol
LogP3.72
Rot. Bonds6

About tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate

tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate (PubChem CID 134838011) has the molecular formula C22H33NO7S and a molecular weight of 455.57 g/mol. Its IUPAC name is tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
PubChem CID134838011
Molecular FormulaC22H33NO7S
Molecular Weight455.57 g/mol
Exact Mass455.20
IUPAC Nametert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2CC(NC(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C22H33NO7S/c1-15-8-10-17(11-9-15)31(26,27)28-14-16-12-22(13-16,18(24)29-20(2,3)4)23-19(25)30-21(5,6)7/h8-11,16H,12-14H2,1-7H3,(H,23,25)
InChIKeyZEGCGJDCMJVADX-UHFFFAOYSA-N
XLogP3.72
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Methyl(4S)-4-[(tert-butoxy)carbonylamino]-5-[(4-methylphenyl)sulfonyloxy]pentanoate
CID 15933198
(4S)-5-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 134888790
Tert-butyl 5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10343374
Di-tert-butyl (2S,4S)-N-(tert-butoxycarbonyl)-4-[3-(tosyloxy)propy]-glutamate
CID 59575466
Ditert-butyl 2-[3-(4-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 72330457
(4S)-2-methyl-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 87100139
trans-tert-butyl (1R,2R)-2-[(1S,3R)-3-methyl-1-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]cyclopropane-1-carboxylate
CID 88054572
ditert-butyl (2R,4R)-2-[3-(4-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 88947506
ditert-butyl (2R,4S)-2-[3-(4-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 88947521
ditert-butyl (2S,4R)-2-[3-(4-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 88947617
5-O-tert-butyl 1-O-(2-methylbut-3-en-2-yl) 4-[3-(4-methylphenyl)sulfonyloxypropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 123302540
[1-[(2-Methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methyl 4-methylbenzenesulfonate
CID 126506598

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate (CID 134838011) is tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate is Cc1ccc(S(=O)(=O)OCC2CC(NC(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
The InChIKey is ZEGCGJDCMJVADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO7S/c1-15-8-10-17(11-9-15)31(26,27)28-14-16-12-22(13-16,18(24)29-20(2,3)4)23-19(25)30-21(5,6)7/h8-11,16H,12-14H2,1-7H3,(H,23,25).
What are the key properties of tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate has a molecular weight of 455.57 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate is sourced from PubChem (CID 134838011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).