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

C16H23NO5 — CID 138980133

IUPACmethyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CCN(C(=O)OC(C)(C)C)[C@H]1[C@H](C(=O)OC)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C16H23NO5/c1-6-9-17(15(19)22-16(2,3)4)13-11-8-7-10(21-11)12(13)14(18)20-5/h6-8,10-13H,1,9H2,2-5H3/t10-,11+,12+,13+/m0/s1
InChIKeyRUIMAGAMYNSITC-UMSGYPCISA-N
MW309.36 g/mol
LogP1.90
Rot. Bonds4

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

methyl (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 138980133) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is methyl (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 Namemethyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID138980133
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namemethyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CCN(C(=O)OC(C)(C)C)[C@H]1[C@H](C(=O)OC)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C16H23NO5/c1-6-9-17(15(19)22-16(2,3)4)13-11-8-7-10(21-11)12(13)14(18)20-5/h6-8,10-13H,1,9H2,2-5H3/t10-,11+,12+,13+/m0/s1
InChIKeyRUIMAGAMYNSITC-UMSGYPCISA-N
XLogP1.90
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (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
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,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 methyl (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 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) is methyl (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 methyl (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 methyl (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=CCN(C(=O)OC(C)(C)C)[C@H]1[C@H](C(=O)OC)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of methyl (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 RUIMAGAMYNSITC-UMSGYPCISA-N. The full InChI is InChI=1S/C16H23NO5/c1-6-9-17(15(19)22-16(2,3)4)13-11-8-7-10(21-11)12(13)14(18)20-5/h6-8,10-13H,1,9H2,2-5H3/t10-,11+,12+,13+/m0/s1.
What are the key properties of methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (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 309.36 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (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 138980133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).