prop-2-enyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C15H21NO5 — CID 101354363

IUPACprop-2-enyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CCOC(=O)[C@H]1[C@H](NC(=O)OC(C)(C)C)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C15H21NO5/c1-5-8-19-13(17)11-9-6-7-10(20-9)12(11)16-14(18)21-15(2,3)4/h5-7,9-12H,1,8H2,2-4H3,(H,16,18)/t9-,10+,11+,12+/m0/s1
InChIKeySTGLPBZXAIZTCS-IRCOFANPSA-N
MW295.34 g/mol
LogP1.56
Rot. Bonds4

About prop-2-enyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

prop-2-enyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 101354363) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is prop-2-enyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID101354363
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Nameprop-2-enyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CCOC(=O)[C@H]1[C@H](NC(=O)OC(C)(C)C)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C15H21NO5/c1-5-8-19-13(17)11-9-6-7-10(20-9)12(11)16-14(18)21-15(2,3)4/h5-7,9-12H,1,8H2,2-4H3,(H,16,18)/t9-,10+,11+,12+/m0/s1
InChIKeySTGLPBZXAIZTCS-IRCOFANPSA-N
XLogP1.56
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl N-[(1R*,2S*,5S*)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate
CID 56595362
diexo-3-tert-Butoxycarbonylamino-7-oxa-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25631107
tert-butyl N-[(3S,3aR,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-yl]carbamate
CID 10847582
tert-butyl (1S,2S,7R,9S)-14-oxo-8,13-dioxa-3-azatricyclo[7.5.0.02,7]tetradeca-5,10-diene-3-carboxylate
CID 12155860
Ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 72829183
prop-2-enyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101354364
methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101354368
tert-butyl N-[(1R,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-2-yl]carbamate
CID 132934426
methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 138980133
tert-butyl N-[(1R,2S,3S,4S)-3-formyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-N-prop-2-enylcarbamate
CID 138980134
tert-butyl N-[(5S,8R)-7-oxo-6-oxabicyclo[3.2.1]oct-3-en-8-yl]carbamate
CID 162414154
tert-butyl N-[(2S,3R,4R)-2-ethenyl-5-oxo-4-prop-2-enyloxolan-3-yl]carbamate
CID 162414298

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 101354363) is prop-2-enyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is C=CCOC(=O)[C@H]1[C@H](NC(=O)OC(C)(C)C)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of prop-2-enyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is STGLPBZXAIZTCS-IRCOFANPSA-N. The full InChI is InChI=1S/C15H21NO5/c1-5-8-19-13(17)11-9-6-7-10(20-9)12(11)16-14(18)21-15(2,3)4/h5-7,9-12H,1,8H2,2-4H3,(H,16,18)/t9-,10+,11+,12+/m0/s1.
What are the key properties of prop-2-enyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
prop-2-enyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 101354363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).