ethyl 3-[[(3S,3aR,6R,6aS)-6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoylamino]benzoate

C23H25N3O7 — CID 11883337

IUPACethyl 3-[[(3S,3aR,6R,6aS)-6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2ccccc2)c1
InChIInChI=1S/C23H25N3O7/c1-2-30-21(27)14-7-6-10-16(11-14)24-22(28)26-17-12-31-20-18(13-32-19(17)20)33-23(29)25-15-8-4-3-5-9-15/h3-11,17-20H,2,12-13H2,1H3,(H,25,29)(H2,24,26,28)/t17-,18+,19+,20+/m0/s1
InChIKeySWAHFOSYYLBZKY-MTQWCTHYSA-N
MW455.47 g/mol
LogP2.77
Rot. Bonds6

About ethyl 3-[[(3S,3aR,6R,6aS)-6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoylamino]benzoate

ethyl 3-[[(3S,3aR,6R,6aS)-6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoylamino]benzoate (PubChem CID 11883337) has the molecular formula C23H25N3O7 and a molecular weight of 455.47 g/mol. Its IUPAC name is ethyl 3-[[(3S,3aR,6R,6aS)-6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(3S,3aR,6R,6aS)-6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoylamino]benzoate
PubChem CID11883337
Molecular FormulaC23H25N3O7
Molecular Weight455.47 g/mol
Exact Mass455.17
IUPAC Nameethyl 3-[[(3S,3aR,6R,6aS)-6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2ccccc2)c1
InChIInChI=1S/C23H25N3O7/c1-2-30-21(27)14-7-6-10-16(11-14)24-22(28)26-17-12-31-20-18(13-32-19(17)20)33-23(29)25-15-8-4-3-5-9-15/h3-11,17-20H,2,12-13H2,1H3,(H,25,29)(H2,24,26,28)/t17-,18+,19+,20+/m0/s1
InChIKeySWAHFOSYYLBZKY-MTQWCTHYSA-N
XLogP2.77
TPSA124.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[(3S,3aR,6R,6aS)-6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoylamino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(3S,3aR,6R,6aS)-6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoylamino]benzoate?
The IUPAC name of ethyl 3-[[(3S,3aR,6R,6aS)-6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoylamino]benzoate (CID 11883337) is ethyl 3-[[(3S,3aR,6R,6aS)-6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 3-[[(3S,3aR,6R,6aS)-6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 3-[[(3S,3aR,6R,6aS)-6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2ccccc2)c1.
What is the InChIKey of ethyl 3-[[(3S,3aR,6R,6aS)-6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoylamino]benzoate?
The InChIKey is SWAHFOSYYLBZKY-MTQWCTHYSA-N. The full InChI is InChI=1S/C23H25N3O7/c1-2-30-21(27)14-7-6-10-16(11-14)24-22(28)26-17-12-31-20-18(13-32-19(17)20)33-23(29)25-15-8-4-3-5-9-15/h3-11,17-20H,2,12-13H2,1H3,(H,25,29)(H2,24,26,28)/t17-,18+,19+,20+/m0/s1.
What are the key properties of ethyl 3-[[(3S,3aR,6R,6aS)-6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoylamino]benzoate?
ethyl 3-[[(3S,3aR,6R,6aS)-6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoylamino]benzoate has a molecular weight of 455.47 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(3S,3aR,6R,6aS)-6-(phenylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoylamino]benzoate is sourced from PubChem (CID 11883337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).