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

C12H17NO3 — CID 102342888

IUPACethyl (1R,2S,3S,4S)-3-(prop-2-enylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CCN[C@H]1[C@H](C(=O)OCC)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C12H17NO3/c1-3-7-13-11-9-6-5-8(16-9)10(11)12(14)15-4-2/h3,5-6,8-11,13H,1,4,7H2,2H3/t8-,9+,10-,11-/m1/s1
InChIKeyGEGVZWCJLCHQFT-LMLFDSFASA-N
MW223.27 g/mol
LogP0.65
Rot. Bonds5

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

ethyl (1R,2S,3S,4S)-3-(prop-2-enylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 102342888) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is ethyl (1R,2S,3S,4S)-3-(prop-2-enylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,3S,4S)-3-(prop-2-enylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID102342888
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nameethyl (1R,2S,3S,4S)-3-(prop-2-enylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CCN[C@H]1[C@H](C(=O)OCC)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C12H17NO3/c1-3-7-13-11-9-6-5-8(16-9)10(11)12(14)15-4-2/h3,5-6,8-11,13H,1,4,7H2,2H3/t8-,9+,10-,11-/m1/s1
InChIKeyGEGVZWCJLCHQFT-LMLFDSFASA-N
XLogP0.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diexo-3-amino-7-oxa-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 12996083
diexo-3-tert-Butoxycarbonylamino-7-oxa-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25631107
Rac-(1R,2S,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17039347
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
methyl (1S,4R)-3-[[(2R)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134886922
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
prop-2-enyl (1S,2S,3S,4R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 138980135
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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,3S,4S)-3-(prop-2-enylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl (1R,2S,3S,4S)-3-(prop-2-enylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 102342888) is ethyl (1R,2S,3S,4S)-3-(prop-2-enylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1R,2S,3S,4S)-3-(prop-2-enylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1R,2S,3S,4S)-3-(prop-2-enylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is C=CCN[C@H]1[C@H](C(=O)OCC)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of ethyl (1R,2S,3S,4S)-3-(prop-2-enylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is GEGVZWCJLCHQFT-LMLFDSFASA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-7-13-11-9-6-5-8(16-9)10(11)12(14)15-4-2/h3,5-6,8-11,13H,1,4,7H2,2H3/t8-,9+,10-,11-/m1/s1.
What are the key properties of ethyl (1R,2S,3S,4S)-3-(prop-2-enylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl (1R,2S,3S,4S)-3-(prop-2-enylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,3S,4S)-3-(prop-2-enylamino)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 102342888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).