tert-butyl N-[(3S)-6-(hydroxymethyl)oxan-3-yl]carbamate;[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl methanesulfonate

C23H44N2O10S — CID 162042345

IUPACtert-butyl N-[(3S)-6-(hydroxymethyl)oxan-3-yl]carbamate;[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC(CO)OC1.CC(C)(C)OC(=O)N[C@H]1CCC(COS(C)(=O)=O)OC1
InChIInChI=1S/C12H23NO6S.C11H21NO4/c1-12(2,3)19-11(14)13-9-5-6-10(17-7-9)8-18-20(4,15)16;1-11(2,3)16-10(14)12-8-4-5-9(6-13)15-7-8/h9-10H,5-8H2,1-4H3,(H,13,14);8-9,13H,4-7H2,1-3H3,(H,12,14)/t9-,10?;8-,9?/m00/s1
InChIKeyYXLFRTUMFVOPDW-LIDCNLAWSA-N
MW540.68 g/mol
LogP2.09
Rot. Bonds6

About tert-butyl N-[(3S)-6-(hydroxymethyl)oxan-3-yl]carbamate;[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl methanesulfonate

tert-butyl N-[(3S)-6-(hydroxymethyl)oxan-3-yl]carbamate;[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl methanesulfonate (PubChem CID 162042345) has the molecular formula C23H44N2O10S and a molecular weight of 540.68 g/mol. Its IUPAC name is tert-butyl N-[(3S)-6-(hydroxymethyl)oxan-3-yl]carbamate;[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-6-(hydroxymethyl)oxan-3-yl]carbamate;[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl methanesulfonate
PubChem CID162042345
Molecular FormulaC23H44N2O10S
Molecular Weight540.68 g/mol
Exact Mass540.27
IUPAC Nametert-butyl N-[(3S)-6-(hydroxymethyl)oxan-3-yl]carbamate;[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC(CO)OC1.CC(C)(C)OC(=O)N[C@H]1CCC(COS(C)(=O)=O)OC1
InChIInChI=1S/C12H23NO6S.C11H21NO4/c1-12(2,3)19-11(14)13-9-5-6-10(17-7-9)8-18-20(4,15)16;1-11(2,3)16-10(14)12-8-4-5-9(6-13)15-7-8/h9-10H,5-8H2,1-4H3,(H,13,14);8-9,13H,4-7H2,1-3H3,(H,12,14)/t9-,10?;8-,9?/m00/s1
InChIKeyYXLFRTUMFVOPDW-LIDCNLAWSA-N
XLogP2.09
TPSA158.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.68
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S)-6-(hydroxymethyl)oxan-3-yl]carbamate;[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 87372698
tert-butyl N-[(3R,6S)-6-(carbamoyloxymethyl)oxan-3-yl]carbamate
CID 164580567
tert-butyl N-[(3R,6S)-6-[(2-hydroxyethylsulfonylamino)methyl]oxan-3-yl]carbamate
CID 164580612
tert-butyl N-[(3R,6S)-6-[(cyanoamino)methyl]oxan-3-yl]carbamate
CID 164580553
[(1R,2S,4S)-2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate
CID 86717515
[(3R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-3-yl]methyl methanesulfonate
CID 130435677
tert-butyl N-[(3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]carbamate
CID 142544419
2-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl methanesulfonate
CID 18453433
N-[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 172572264
tert-butyl N-[(2S,3S)-2-(hydroxymethyl)oxetan-3-yl]carbamate
CID 24774076
[(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] methanesulfonate
CID 138696976
[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]azanium
CID 7021549

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-6-(hydroxymethyl)oxan-3-yl]carbamate;[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl methanesulfonate?
The IUPAC name of tert-butyl N-[(3S)-6-(hydroxymethyl)oxan-3-yl]carbamate;[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl methanesulfonate (CID 162042345) is tert-butyl N-[(3S)-6-(hydroxymethyl)oxan-3-yl]carbamate;[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl methanesulfonate.
What is the SMILES notation for tert-butyl N-[(3S)-6-(hydroxymethyl)oxan-3-yl]carbamate;[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl methanesulfonate?
The canonical SMILES for tert-butyl N-[(3S)-6-(hydroxymethyl)oxan-3-yl]carbamate;[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl methanesulfonate is CC(C)(C)OC(=O)N[C@H]1CCC(CO)OC1.CC(C)(C)OC(=O)N[C@H]1CCC(COS(C)(=O)=O)OC1.
What is the InChIKey of tert-butyl N-[(3S)-6-(hydroxymethyl)oxan-3-yl]carbamate;[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl methanesulfonate?
The InChIKey is YXLFRTUMFVOPDW-LIDCNLAWSA-N. The full InChI is InChI=1S/C12H23NO6S.C11H21NO4/c1-12(2,3)19-11(14)13-9-5-6-10(17-7-9)8-18-20(4,15)16;1-11(2,3)16-10(14)12-8-4-5-9(6-13)15-7-8/h9-10H,5-8H2,1-4H3,(H,13,14);8-9,13H,4-7H2,1-3H3,(H,12,14)/t9-,10?;8-,9?/m00/s1.
What are the key properties of tert-butyl N-[(3S)-6-(hydroxymethyl)oxan-3-yl]carbamate;[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl methanesulfonate?
tert-butyl N-[(3S)-6-(hydroxymethyl)oxan-3-yl]carbamate;[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl methanesulfonate has a molecular weight of 540.68 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-6-(hydroxymethyl)oxan-3-yl]carbamate;[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl methanesulfonate is sourced from PubChem (CID 162042345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).