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

C18H25NO5 — CID 101354364

IUPACprop-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
SMILESC=CCOC(=O)[C@H]1[C@H](N(CC=C)C(=O)OC(C)(C)C)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C18H25NO5/c1-6-10-19(17(21)24-18(3,4)5)15-13-9-8-12(23-13)14(15)16(20)22-11-7-2/h6-9,12-15H,1-2,10-11H2,3-5H3/t12-,13+,14+,15+/m0/s1
InChIKeyNWKSFBREPQMOHI-GBJTYRQASA-N
MW335.40 g/mol
LogP2.46
Rot. Bonds6

About 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

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 (PubChem CID 101354364) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-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
PubChem CID101354364
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Nameprop-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
SMILESC=CCOC(=O)[C@H]1[C@H](N(CC=C)C(=O)OC(C)(C)C)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C18H25NO5/c1-6-10-19(17(21)24-18(3,4)5)15-13-9-8-12(23-13)14(15)16(20)22-11-7-2/h6-9,12-15H,1-2,10-11H2,3-5H3/t12-,13+,14+,15+/m0/s1
InChIKeyNWKSFBREPQMOHI-GBJTYRQASA-N
XLogP2.46
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

diexo-3-tert-Butoxycarbonylamino-7-oxa-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25631107
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
methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101354368
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
ditert-butyl (1S,7R,8R)-11-oxa-3-azatricyclo[6.2.1.01,6]undeca-5,9-diene-3,7-dicarboxylate
CID 164666988
ethyl (1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11391936
3-[(Tert-butoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17039348
ethyl (1R,2R,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101736882
(1S,4R)-3-{[(tert-butoxy)carbonyl]amino}-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 138111850

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)[C@H]1[C@H](N(CC=C)C(=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)oxycarbonyl-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is NWKSFBREPQMOHI-GBJTYRQASA-N. The full InChI is InChI=1S/C18H25NO5/c1-6-10-19(17(21)24-18(3,4)5)15-13-9-8-12(23-13)14(15)16(20)22-11-7-2/h6-9,12-15H,1-2,10-11H2,3-5H3/t12-,13+,14+,15+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 335.40 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 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)oxycarbonyl-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 101354364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).