methyl (5S)-5-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate

C19H31NO6 — CID 54098696

IUPACmethyl (5S)-5-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate
SMILESCOC(=O)C1C[C@@H]([C@H](CC2CCCCC2)NC(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C19H31NO6/c1-19(2,3)26-18(23)20-14(10-12-8-6-5-7-9-12)15-11-13(16(21)24-4)17(22)25-15/h12-15H,5-11H2,1-4H3,(H,20,23)/t13?,14-,15-/m0/s1
InChIKeyMYZTTWGSCNLKAY-FGRDXJNISA-N
MW369.46 g/mol
LogP2.95
Rot. Bonds5

About methyl (5S)-5-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate

methyl (5S)-5-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate (PubChem CID 54098696) has the molecular formula C19H31NO6 and a molecular weight of 369.46 g/mol. Its IUPAC name is methyl (5S)-5-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-5-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate
PubChem CID54098696
Molecular FormulaC19H31NO6
Molecular Weight369.46 g/mol
Exact Mass369.22
IUPAC Namemethyl (5S)-5-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate
SMILESCOC(=O)C1C[C@@H]([C@H](CC2CCCCC2)NC(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C19H31NO6/c1-19(2,3)26-18(23)20-14(10-12-8-6-5-7-9-12)15-11-13(16(21)24-4)17(22)25-15/h12-15H,5-11H2,1-4H3,(H,20,23)/t13?,14-,15-/m0/s1
InChIKeyMYZTTWGSCNLKAY-FGRDXJNISA-N
XLogP2.95
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate?
The IUPAC name of methyl (5S)-5-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate (CID 54098696) is methyl (5S)-5-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate.
What is the SMILES notation for methyl (5S)-5-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate?
The canonical SMILES for methyl (5S)-5-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate is COC(=O)C1C[C@@H]([C@H](CC2CCCCC2)NC(=O)OC(C)(C)C)OC1=O.
What is the InChIKey of methyl (5S)-5-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate?
The InChIKey is MYZTTWGSCNLKAY-FGRDXJNISA-N. The full InChI is InChI=1S/C19H31NO6/c1-19(2,3)26-18(23)20-14(10-12-8-6-5-7-9-12)15-11-13(16(21)24-4)17(22)25-15/h12-15H,5-11H2,1-4H3,(H,20,23)/t13?,14-,15-/m0/s1.
What are the key properties of methyl (5S)-5-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate?
methyl (5S)-5-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-[(1S)-2-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 54098696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).