2-[[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide

C16H21N3O5 — CID 11883285

IUPAC2-[[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide
SMILESNC(=O)CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)NCc1ccccc1
InChIInChI=1S/C16H21N3O5/c17-13(20)9-22-12-8-24-14-11(7-23-15(12)14)19-16(21)18-6-10-4-2-1-3-5-10/h1-5,11-12,14-15H,6-9H2,(H2,17,20)(H2,18,19,21)/t11-,12+,14+,15+/m0/s1
InChIKeyKHVZBNJQPKPPDX-CTHBEMJXSA-N
MW335.36 g/mol
LogP-0.48
Rot. Bonds6

About 2-[[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide

2-[[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide (PubChem CID 11883285) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-[[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide.

Molecular Properties

Compound Name2-[[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide
PubChem CID11883285
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name2-[[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide
SMILESNC(=O)CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)NCc1ccccc1
InChIInChI=1S/C16H21N3O5/c17-13(20)9-22-12-8-24-14-11(7-23-15(12)14)19-16(21)18-6-10-4-2-1-3-5-10/h1-5,11-12,14-15H,6-9H2,(H2,17,20)(H2,18,19,21)/t11-,12+,14+,15+/m0/s1
InChIKeyKHVZBNJQPKPPDX-CTHBEMJXSA-N
XLogP-0.48
TPSA111.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide?
The IUPAC name of 2-[[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide (CID 11883285) is 2-[[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide.
What is the SMILES notation for 2-[[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide?
The canonical SMILES for 2-[[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide is NC(=O)CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)NCc1ccccc1.
What is the InChIKey of 2-[[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide?
The InChIKey is KHVZBNJQPKPPDX-CTHBEMJXSA-N. The full InChI is InChI=1S/C16H21N3O5/c17-13(20)9-22-12-8-24-14-11(7-23-15(12)14)19-16(21)18-6-10-4-2-1-3-5-10/h1-5,11-12,14-15H,6-9H2,(H2,17,20)(H2,18,19,21)/t11-,12+,14+,15+/m0/s1.
What are the key properties of 2-[[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide?
2-[[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide has a molecular weight of 335.36 g/mol, XLogP of -0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide is sourced from PubChem (CID 11883285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).