[(1R)-1-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]prop-2-enyl] acetate

C14H21NO6 — CID 10902620

IUPAC[(1R)-1-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]prop-2-enyl] acetate
SMILESC=C[C@@H](OC(C)=O)[C@H]1OC(=O)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO6/c1-6-10(19-8(2)16)12-9(7-11(17)20-12)15-13(18)21-14(3,4)5/h6,9-10,12H,1,7H2,2-5H3,(H,15,18)/t9-,10+,12-/m0/s1
InChIKeyMLSKLIQSUSJTIV-UMNHJUIQSA-N
MW299.32 g/mol
LogP1.31
Rot. Bonds4

About [(1R)-1-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]prop-2-enyl] acetate

[(1R)-1-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]prop-2-enyl] acetate (PubChem CID 10902620) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is [(1R)-1-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]prop-2-enyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]prop-2-enyl] acetate
PubChem CID10902620
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name[(1R)-1-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]prop-2-enyl] acetate
SMILESC=C[C@@H](OC(C)=O)[C@H]1OC(=O)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO6/c1-6-10(19-8(2)16)12-9(7-11(17)20-12)15-13(18)21-14(3,4)5/h6,9-10,12H,1,7H2,2-5H3,(H,15,18)/t9-,10+,12-/m0/s1
InChIKeyMLSKLIQSUSJTIV-UMNHJUIQSA-N
XLogP1.31
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R)-1-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]prop-2-enyl] acetate with MolForge

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Related Compounds

tert-butyl 2-[(4R,5R)-2-oxo-5-prop-2-enyl-1,3-oxazolidin-4-yl]acetate
CID 11806785
ethyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 11450749
tert-butyl N-[(2R,3R)-5-oxo-2-prop-2-enyloxolan-3-yl]carbamate
CID 11746776
Ethyl 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 72966423
tert-butyl N-(5-oxo-2-prop-2-enyloxolan-3-yl)carbamate
CID 73083578
tert-butyl N-[(2S,3R)-5-oxo-2-prop-2-enyloxolan-3-yl]carbamate
CID 131034201

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]prop-2-enyl] acetate?
The IUPAC name of [(1R)-1-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]prop-2-enyl] acetate (CID 10902620) is [(1R)-1-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]prop-2-enyl] acetate.
What is the SMILES notation for [(1R)-1-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]prop-2-enyl] acetate?
The canonical SMILES for [(1R)-1-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]prop-2-enyl] acetate is C=C[C@@H](OC(C)=O)[C@H]1OC(=O)C[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of [(1R)-1-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]prop-2-enyl] acetate?
The InChIKey is MLSKLIQSUSJTIV-UMNHJUIQSA-N. The full InChI is InChI=1S/C14H21NO6/c1-6-10(19-8(2)16)12-9(7-11(17)20-12)15-13(18)21-14(3,4)5/h6,9-10,12H,1,7H2,2-5H3,(H,15,18)/t9-,10+,12-/m0/s1.
What are the key properties of [(1R)-1-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]prop-2-enyl] acetate?
[(1R)-1-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]prop-2-enyl] acetate has a molecular weight of 299.32 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]prop-2-enyl] acetate is sourced from PubChem (CID 10902620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).