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

C14H21NO5 — CID 11391936

IUPACethyl (1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](NC(=O)OC(C)(C)C)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C14H21NO5/c1-5-18-12(16)10-8-6-7-9(19-8)11(10)15-13(17)20-14(2,3)4/h6-11H,5H2,1-4H3,(H,15,17)/t8-,9+,10-,11-/m1/s1
InChIKeyYXGBDLJHKFUVSQ-LMLFDSFASA-N
MW283.32 g/mol
LogP1.40
Rot. Bonds3

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

ethyl (1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11391936) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is ethyl (1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11391936
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Nameethyl (1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](NC(=O)OC(C)(C)C)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C14H21NO5/c1-5-18-12(16)10-8-6-7-9(19-8)11(10)15-13(17)20-14(2,3)4/h6-11H,5H2,1-4H3,(H,15,17)/t8-,9+,10-,11-/m1/s1
InChIKeyYXGBDLJHKFUVSQ-LMLFDSFASA-N
XLogP1.40
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.40
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)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101354363
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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl (1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11391936) is ethyl (1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is 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 ethyl (1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is YXGBDLJHKFUVSQ-LMLFDSFASA-N. The full InChI is InChI=1S/C14H21NO5/c1-5-18-12(16)10-8-6-7-9(19-8)11(10)15-13(17)20-14(2,3)4/h6-11H,5H2,1-4H3,(H,15,17)/t8-,9+,10-,11-/m1/s1.
What are the key properties of ethyl (1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl (1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 283.32 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11391936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).