2-[[(3R,3aR,6R,6aR)-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate

C20H28N2O10 — CID 70169084

IUPAC2-[[(3R,3aR,6R,6aR)-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)NCCOC(=O)C(=C)C
InChIInChI=1S/C20H28N2O10/c1-11(2)17(23)27-7-5-21-19(25)31-13-9-29-16-14(10-30-15(13)16)32-20(26)22-6-8-28-18(24)12(3)4/h13-16H,1,3,5-10H2,2,4H3,(H,21,25)(H,22,26)/t13-,14-,15-,16-/m1/s1
InChIKeyUTXAMFWVRNKFBO-KLHDSHLOSA-N
MW456.45 g/mol
LogP0.21
Rot. Bonds10

About 2-[[(3R,3aR,6R,6aR)-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate

2-[[(3R,3aR,6R,6aR)-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 70169084) has the molecular formula C20H28N2O10 and a molecular weight of 456.45 g/mol. Its IUPAC name is 2-[[(3R,3aR,6R,6aR)-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[(3R,3aR,6R,6aR)-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID70169084
Molecular FormulaC20H28N2O10
Molecular Weight456.45 g/mol
Exact Mass456.17
IUPAC Name2-[[(3R,3aR,6R,6aR)-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)NCCOC(=O)C(=C)C
InChIInChI=1S/C20H28N2O10/c1-11(2)17(23)27-7-5-21-19(25)31-13-9-29-16-14(10-30-15(13)16)32-20(26)22-6-8-28-18(24)12(3)4/h13-16H,1,3,5-10H2,2,4H3,(H,21,25)(H,22,26)/t13-,14-,15-,16-/m1/s1
InChIKeyUTXAMFWVRNKFBO-KLHDSHLOSA-N
XLogP0.21
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[(3R,3aR,6R,6aR)-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

2-[[(3aR,6R,6aR)-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 90287202
2-[(2-oxooxolan-3-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 118535175
2-(methoxycarbonylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 158290359
2-[2-(propanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 167060925
[(3R,3aR,6S,6aR)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate
CID 89381495
2-(8-tricyclo[5.2.1.02,6]dec-4-enyloxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 156509132
[(3R,6R)-6-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate
CID 135244375
2-(2,2-dimethylpropanoylamino)ethyl 2-methylprop-2-enoate
CID 90228448
3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propanoic acid
CID 88965929
2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl 2-methylprop-2-enoate
CID 91694697
2-(carbonochloridoylamino)ethyl 2-methylprop-2-enoate
CID 18000331
2-[(4-methylcyclohexyl)methoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 126547486

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,3aR,6R,6aR)-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[(3R,3aR,6R,6aR)-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate (CID 70169084) is 2-[[(3R,3aR,6R,6aR)-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[(3R,3aR,6R,6aR)-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[(3R,3aR,6R,6aR)-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)NCCOC(=O)C(=C)C.
What is the InChIKey of 2-[[(3R,3aR,6R,6aR)-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is UTXAMFWVRNKFBO-KLHDSHLOSA-N. The full InChI is InChI=1S/C20H28N2O10/c1-11(2)17(23)27-7-5-21-19(25)31-13-9-29-16-14(10-30-15(13)16)32-20(26)22-6-8-28-18(24)12(3)4/h13-16H,1,3,5-10H2,2,4H3,(H,21,25)(H,22,26)/t13-,14-,15-,16-/m1/s1.
What are the key properties of 2-[[(3R,3aR,6R,6aR)-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate?
2-[[(3R,3aR,6R,6aR)-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 456.45 g/mol, XLogP of 0.21, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,3aR,6R,6aR)-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 70169084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).