ethyl (2R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate

C12H21NO5S — CID 69237821

IUPACethyl (2R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate
SMILESCCOC(=O)[C@@H]1SCC(NC(=O)OC(C)(C)C)C1O
InChIInChI=1S/C12H21NO5S/c1-5-17-10(15)9-8(14)7(6-19-9)13-11(16)18-12(2,3)4/h7-9,14H,5-6H2,1-4H3,(H,13,16)/t7?,8?,9-/m1/s1
InChIKeyWHAXYCAWYPFDFO-AMDVSUOASA-N
MW291.37 g/mol
LogP0.92
Rot. Bonds3

About ethyl (2R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate

ethyl (2R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate (PubChem CID 69237821) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is ethyl (2R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate
PubChem CID69237821
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Nameethyl (2R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate
SMILESCCOC(=O)[C@@H]1SCC(NC(=O)OC(C)(C)C)C1O
InChIInChI=1S/C12H21NO5S/c1-5-17-10(15)9-8(14)7(6-19-9)13-11(16)18-12(2,3)4/h7-9,14H,5-6H2,1-4H3,(H,13,16)/t7?,8?,9-/m1/s1
InChIKeyWHAXYCAWYPFDFO-AMDVSUOASA-N
XLogP0.92
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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 (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 53393786
cis-ethyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trideuteriomethoxy)cyclopentane-1-carboxylate
CID 170581018
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate
CID 102548857
tert-butyl N-[(1R,2R,4S)-4-(aminomethyl)-2-hydroxycyclopentyl]carbamate
CID 139026814
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
tert-butyl N-[(1R,2R,3S,4S)-2,3,4-trihydroxycyclopentyl]carbamate
CID 110144322
tert-butyl N-[(1S,2S,4S)-4-hydroxy-2-methylcyclopentyl]carbamate
CID 141291381
ethyl (1R,2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopentane-1-carboxylate
CID 134837198
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
ethyl 3-ethoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-trimethylsilyloxythiolane-2-carboxylate
CID 13467859

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate?
The IUPAC name of ethyl (2R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate (CID 69237821) is ethyl (2R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate.
What is the SMILES notation for ethyl (2R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate?
The canonical SMILES for ethyl (2R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate is CCOC(=O)[C@@H]1SCC(NC(=O)OC(C)(C)C)C1O.
What is the InChIKey of ethyl (2R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate?
The InChIKey is WHAXYCAWYPFDFO-AMDVSUOASA-N. The full InChI is InChI=1S/C12H21NO5S/c1-5-17-10(15)9-8(14)7(6-19-9)13-11(16)18-12(2,3)4/h7-9,14H,5-6H2,1-4H3,(H,13,16)/t7?,8?,9-/m1/s1.
What are the key properties of ethyl (2R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate?
ethyl (2R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate has a molecular weight of 291.37 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate is sourced from PubChem (CID 69237821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).