[5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate

C18H27NO6S — CID 87372698

IUPAC[5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCC(NC(=O)OC(C)(C)C)CO2)cc1
InChIInChI=1S/C18H27NO6S/c1-13-5-9-16(10-6-13)26(21,22)24-12-15-8-7-14(11-23-15)19-17(20)25-18(2,3)4/h5-6,9-10,14-15H,7-8,11-12H2,1-4H3,(H,19,20)
InChIKeyYMPAYOISXVBDBR-UHFFFAOYSA-N
MW385.48 g/mol
LogP2.77
Rot. Bonds5

About [5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate

[5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 87372698) has the molecular formula C18H27NO6S and a molecular weight of 385.48 g/mol. Its IUPAC name is [5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID87372698
Molecular FormulaC18H27NO6S
Molecular Weight385.48 g/mol
Exact Mass385.16
IUPAC Name[5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCC(NC(=O)OC(C)(C)C)CO2)cc1
InChIInChI=1S/C18H27NO6S/c1-13-5-9-16(10-6-13)26(21,22)24-12-15-8-7-14(11-23-15)19-17(20)25-18(2,3)4/h5-6,9-10,14-15H,7-8,11-12H2,1-4H3,(H,19,20)
InChIKeyYMPAYOISXVBDBR-UHFFFAOYSA-N
XLogP2.77
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3S)-6-(hydroxymethyl)oxan-3-yl]carbamate;[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl methanesulfonate
CID 162042345
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propyl 4-methylbenzenesulfonate
CID 133053457
[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 139683325
tert-butyl N-[(3R,6S)-6-(carbamoyloxymethyl)oxan-3-yl]carbamate
CID 164580567
2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 156865833
tert-butyl N-[(3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]carbamate
CID 142544419
tert-butyl (6R)-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]morpholine-4-carboxylate
CID 91538126
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
[(2S,3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tetradecyloxolan-3-yl] 4-methylbenzenesulfonate
CID 46702171
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 168857183
tert-butyl (2R,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 171504587

Frequently Asked Questions

What is the IUPAC name of [5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate (CID 87372698) is [5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCC(NC(=O)OC(C)(C)C)CO2)cc1.
What is the InChIKey of [5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is YMPAYOISXVBDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO6S/c1-13-5-9-16(10-6-13)26(21,22)24-12-15-8-7-14(11-23-15)19-17(20)25-18(2,3)4/h5-6,9-10,14-15H,7-8,11-12H2,1-4H3,(H,19,20).
What are the key properties of [5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate?
[5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 385.48 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87372698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).