2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide

C12H22N2O5 — CID 100662579

IUPAC2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1C[C@H]2O[C@H](CN)[C@@H](O)[C@H]2O1
InChIInChI=1S/C12H22N2O5/c1-17-3-2-14-10(15)5-7-4-8-12(18-7)11(16)9(6-13)19-8/h7-9,11-12,16H,2-6,13H2,1H3,(H,14,15)/t7-,8+,9+,11+,12-/m0/s1
InChIKeySBEKEORBVOCPDS-AGACJPFCSA-N
MW274.32 g/mol
LogP-1.62
Rot. Bonds6

About 2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide

2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 100662579) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide
PubChem CID100662579
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1C[C@H]2O[C@H](CN)[C@@H](O)[C@H]2O1
InChIInChI=1S/C12H22N2O5/c1-17-3-2-14-10(15)5-7-4-8-12(18-7)11(16)9(6-13)19-8/h7-9,11-12,16H,2-6,13H2,1H3,(H,14,15)/t7-,8+,9+,11+,12-/m0/s1
InChIKeySBEKEORBVOCPDS-AGACJPFCSA-N
XLogP-1.62
TPSA103.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-1.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide (CID 100662579) is 2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)C[C@@H]1C[C@H]2O[C@H](CN)[C@@H](O)[C@H]2O1.
What is the InChIKey of 2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is SBEKEORBVOCPDS-AGACJPFCSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-17-3-2-14-10(15)5-7-4-8-12(18-7)11(16)9(6-13)19-8/h7-9,11-12,16H,2-6,13H2,1H3,(H,14,15)/t7-,8+,9+,11+,12-/m0/s1.
What are the key properties of 2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide?
2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 274.32 g/mol, XLogP of -1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aR,5R,6R,6aR)-5-(aminomethyl)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 100662579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).