methyl (1R,2S,3R,4S)-3-(methoxycarbonylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C10H13NO5 — CID 102576630

IUPACmethyl (1R,2S,3R,4S)-3-(methoxycarbonylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)N[C@@H]1[C@H](C(=O)OC)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C10H13NO5/c1-14-9(12)7-5-3-4-6(16-5)8(7)11-10(13)15-2/h3-8H,1-2H3,(H,11,13)/t5-,6+,7-,8+/m1/s1
InChIKeyFOSWXEDIJZRVRG-CWKFCGSDSA-N
MW227.22 g/mol
LogP-0.16
Rot. Bonds2

About methyl (1R,2S,3R,4S)-3-(methoxycarbonylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl (1R,2S,3R,4S)-3-(methoxycarbonylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 102576630) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is methyl (1R,2S,3R,4S)-3-(methoxycarbonylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R,4S)-3-(methoxycarbonylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID102576630
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Namemethyl (1R,2S,3R,4S)-3-(methoxycarbonylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)N[C@@H]1[C@H](C(=O)OC)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C10H13NO5/c1-14-9(12)7-5-3-4-6(16-5)8(7)11-10(13)15-2/h3-8H,1-2H3,(H,11,13)/t5-,6+,7-,8+/m1/s1
InChIKeyFOSWXEDIJZRVRG-CWKFCGSDSA-N
XLogP-0.16
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,3R,4S)-3-(methoxycarbonylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

(1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 10999640
3-methoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 549409
diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102122255
cis-dimethyl (1R,2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylate
CID 83920487
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 138111729
dimethyl (1R,2S,4R,5R,6R,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 90679334
(1R,2R,3R)-2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 10658921
tetramethyl (1R,2S,3S,4S,5S,6S,7R,8S)-tricyclo[4.2.2.02,5]dec-9-ene-3,4,7,8-tetracarboxylate
CID 129426302
dibutyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;5,6-dimethyl-7-oxabicyclo[2.2.1]hept-2-ene;dimethyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 91292507
Disodium (endo,endo)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 156594023
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R,4S)-3-(methoxycarbonylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (1R,2S,3R,4S)-3-(methoxycarbonylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 102576630) is methyl (1R,2S,3R,4S)-3-(methoxycarbonylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R,4S)-3-(methoxycarbonylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3R,4S)-3-(methoxycarbonylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)N[C@@H]1[C@H](C(=O)OC)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of methyl (1R,2S,3R,4S)-3-(methoxycarbonylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is FOSWXEDIJZRVRG-CWKFCGSDSA-N. The full InChI is InChI=1S/C10H13NO5/c1-14-9(12)7-5-3-4-6(16-5)8(7)11-10(13)15-2/h3-8H,1-2H3,(H,11,13)/t5-,6+,7-,8+/m1/s1.
What are the key properties of methyl (1R,2S,3R,4S)-3-(methoxycarbonylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (1R,2S,3R,4S)-3-(methoxycarbonylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 227.22 g/mol, XLogP of -0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3R,4S)-3-(methoxycarbonylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 102576630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).