[(1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate

C18H37NO6SSi — CID 171659990

IUPAC[(1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](OS(C)(=O)=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H37NO6SSi/c1-17(2,3)23-16(20)19-14-11-10-13(24-26(7,21)22)12-15(14)25-27(8,9)18(4,5)6/h13-15H,10-12H2,1-9H3,(H,19,20)/t13-,14+,15+/m0/s1
InChIKeyQLPKSNWWLBNTBT-RRFJBIMHSA-N
MW423.65 g/mol
LogP3.80
Rot. Bonds5

About [(1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate

[(1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate (PubChem CID 171659990) has the molecular formula C18H37NO6SSi and a molecular weight of 423.65 g/mol. Its IUPAC name is [(1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[(1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate
PubChem CID171659990
Molecular FormulaC18H37NO6SSi
Molecular Weight423.65 g/mol
Exact Mass423.21
IUPAC Name[(1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@H](OS(C)(=O)=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H37NO6SSi/c1-17(2,3)23-16(20)19-14-11-10-13(24-26(7,21)22)12-15(14)25-27(8,9)18(4,5)6/h13-15H,10-12H2,1-9H3,(H,19,20)/t13-,14+,15+/m0/s1
InChIKeyQLPKSNWWLBNTBT-RRFJBIMHSA-N
XLogP3.80
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.65
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] 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

methyl (1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 175910123
(1S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 59284760
[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]cyclohexyl] methanesulfonate
CID 89183765
[(1R,3R)-3-aminocyclopentyl] methanesulfonate;[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] methanesulfonate
CID 160547885
4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 67130134
tert-butyl N-[(1R,2R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-3-bicyclo[3.1.0]hexanyl]carbamate
CID 140783948
methyl (1S,2R,5R)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxycyclohexane-1-carboxylate
CID 58599575
[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate
CID 58084194
[4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate
CID 59414569
[(1S,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopentyl] methanesulfonate
CID 89190254
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl] methanesulfonate
CID 87670836
tert-butyl N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]carbamate
CID 25112436

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate?
The IUPAC name of [(1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate (CID 171659990) is [(1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate.
What is the SMILES notation for [(1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate?
The canonical SMILES for [(1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate is CC(C)(C)OC(=O)N[C@@H]1CC[C@H](OS(C)(=O)=O)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate?
The InChIKey is QLPKSNWWLBNTBT-RRFJBIMHSA-N. The full InChI is InChI=1S/C18H37NO6SSi/c1-17(2,3)23-16(20)19-14-11-10-13(24-26(7,21)22)12-15(14)25-27(8,9)18(4,5)6/h13-15H,10-12H2,1-9H3,(H,19,20)/t13-,14+,15+/m0/s1.
What are the key properties of [(1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate?
[(1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate has a molecular weight of 423.65 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate is sourced from PubChem (CID 171659990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).