ethyl 3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-trimethylsilyloxythiolane-2-carboxylate

C17H33NO6SSi — CID 13467859

IUPACethyl 3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-trimethylsilyloxythiolane-2-carboxylate
SMILESCCOC(=O)C1SCC(NC(=O)OC(C)(C)C)C1(OCC)O[Si](C)(C)C
InChIInChI=1S/C17H33NO6SSi/c1-9-21-14(19)13-17(22-10-2,24-26(6,7)8)12(11-25-13)18-15(20)23-16(3,4)5/h12-13H,9-11H2,1-8H3,(H,18,20)
InChIKeyYDOQOHQQHGVTPQ-UHFFFAOYSA-N
MW407.61 g/mol
LogP3.14
Rot. Bonds7

About ethyl 3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-trimethylsilyloxythiolane-2-carboxylate

ethyl 3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-trimethylsilyloxythiolane-2-carboxylate (PubChem CID 13467859) has the molecular formula C17H33NO6SSi and a molecular weight of 407.61 g/mol. Its IUPAC name is ethyl 3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-trimethylsilyloxythiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-trimethylsilyloxythiolane-2-carboxylate
PubChem CID13467859
Molecular FormulaC17H33NO6SSi
Molecular Weight407.61 g/mol
Exact Mass407.18
IUPAC Nameethyl 3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-trimethylsilyloxythiolane-2-carboxylate
SMILESCCOC(=O)C1SCC(NC(=O)OC(C)(C)C)C1(OCC)O[Si](C)(C)C
InChIInChI=1S/C17H33NO6SSi/c1-9-21-14(19)13-17(22-10-2,24-26(6,7)8)12(11-25-13)18-15(20)23-16(3,4)5/h12-13H,9-11H2,1-8H3,(H,18,20)
InChIKeyYDOQOHQQHGVTPQ-UHFFFAOYSA-N
XLogP3.14
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.61
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate
CID 69237821
cis-ethyl (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 53393786
tert-butyl N-(2,2-dimethylcyclopropyl)carbamate
CID 65142866
cis-ethyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 153283100
ethyl (1S,2R,4R,5S)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 102420535
cis-ethyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trideuteriomethoxy)cyclopentane-1-carboxylate
CID 170581018
cis-ethyl (1S,2R)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 56590455
ethyl (1S,2S,4R)-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 149038232
tert-butyl N-[(1S)-2,2-difluorocyclopropyl]carbamate
CID 52908307
ethyl (1S,2R,5S)-2-hydroxy-2-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 24808704
ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-pyrrole-2-carboxylate
CID 125421337
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate
CID 102548857

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-trimethylsilyloxythiolane-2-carboxylate?
The IUPAC name of ethyl 3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-trimethylsilyloxythiolane-2-carboxylate (CID 13467859) is ethyl 3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-trimethylsilyloxythiolane-2-carboxylate.
What is the SMILES notation for ethyl 3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-trimethylsilyloxythiolane-2-carboxylate?
The canonical SMILES for ethyl 3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-trimethylsilyloxythiolane-2-carboxylate is CCOC(=O)C1SCC(NC(=O)OC(C)(C)C)C1(OCC)O[Si](C)(C)C.
What is the InChIKey of ethyl 3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-trimethylsilyloxythiolane-2-carboxylate?
The InChIKey is YDOQOHQQHGVTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO6SSi/c1-9-21-14(19)13-17(22-10-2,24-26(6,7)8)12(11-25-13)18-15(20)23-16(3,4)5/h12-13H,9-11H2,1-8H3,(H,18,20).
What are the key properties of ethyl 3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-trimethylsilyloxythiolane-2-carboxylate?
ethyl 3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-trimethylsilyloxythiolane-2-carboxylate has a molecular weight of 407.61 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-trimethylsilyloxythiolane-2-carboxylate is sourced from PubChem (CID 13467859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).