1-[(3R,3aR,6R,6aS)-3-hydroxy-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4,4-dimethylpentan-1-one;hydrochloride

C14H27ClN2O4 — CID 68506211

IUPAC1-[(3R,3aR,6R,6aS)-3-hydroxy-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4,4-dimethylpentan-1-one;hydrochloride
SMILESCO[C@@H]1CN(C(=O)C(N)CC(C)(C)C)[C@H]2[C@@H]1OC[C@@H]2O.Cl
InChIInChI=1S/C14H26N2O4.ClH/c1-14(2,3)5-8(15)13(18)16-6-10(19-4)12-11(16)9(17)7-20-12;/h8-12,17H,5-7,15H2,1-4H3;1H/t8?,9-,10+,11+,12+;/m0./s1
InChIKeyNNEXRBXUGLOJKI-OWNYXIKWSA-N
MW322.83 g/mol
LogP0.16
Rot. Bonds3

About 1-[(3R,3aR,6R,6aS)-3-hydroxy-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4,4-dimethylpentan-1-one;hydrochloride

1-[(3R,3aR,6R,6aS)-3-hydroxy-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4,4-dimethylpentan-1-one;hydrochloride (PubChem CID 68506211) has the molecular formula C14H27ClN2O4 and a molecular weight of 322.83 g/mol. Its IUPAC name is 1-[(3R,3aR,6R,6aS)-3-hydroxy-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4,4-dimethylpentan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3R,3aR,6R,6aS)-3-hydroxy-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4,4-dimethylpentan-1-one;hydrochloride
PubChem CID68506211
Molecular FormulaC14H27ClN2O4
Molecular Weight322.83 g/mol
Exact Mass322.17
IUPAC Name1-[(3R,3aR,6R,6aS)-3-hydroxy-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4,4-dimethylpentan-1-one;hydrochloride
SMILESCO[C@@H]1CN(C(=O)C(N)CC(C)(C)C)[C@H]2[C@@H]1OC[C@@H]2O.Cl
InChIInChI=1S/C14H26N2O4.ClH/c1-14(2,3)5-8(15)13(18)16-6-10(19-4)12-11(16)9(17)7-20-12;/h8-12,17H,5-7,15H2,1-4H3;1H/t8?,9-,10+,11+,12+;/m0./s1
InChIKeyNNEXRBXUGLOJKI-OWNYXIKWSA-N
XLogP0.16
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.83
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,3aR,6R,6aS)-3-hydroxy-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4,4-dimethylpentan-1-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR,6R,6aS)-3-hydroxy-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4,4-dimethylpentan-1-one;hydrochloride?
The IUPAC name of 1-[(3R,3aR,6R,6aS)-3-hydroxy-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4,4-dimethylpentan-1-one;hydrochloride (CID 68506211) is 1-[(3R,3aR,6R,6aS)-3-hydroxy-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4,4-dimethylpentan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3R,3aR,6R,6aS)-3-hydroxy-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4,4-dimethylpentan-1-one;hydrochloride?
The canonical SMILES for 1-[(3R,3aR,6R,6aS)-3-hydroxy-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4,4-dimethylpentan-1-one;hydrochloride is CO[C@@H]1CN(C(=O)C(N)CC(C)(C)C)[C@H]2[C@@H]1OC[C@@H]2O.Cl.
What is the InChIKey of 1-[(3R,3aR,6R,6aS)-3-hydroxy-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4,4-dimethylpentan-1-one;hydrochloride?
The InChIKey is NNEXRBXUGLOJKI-OWNYXIKWSA-N. The full InChI is InChI=1S/C14H26N2O4.ClH/c1-14(2,3)5-8(15)13(18)16-6-10(19-4)12-11(16)9(17)7-20-12;/h8-12,17H,5-7,15H2,1-4H3;1H/t8?,9-,10+,11+,12+;/m0./s1.
What are the key properties of 1-[(3R,3aR,6R,6aS)-3-hydroxy-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4,4-dimethylpentan-1-one;hydrochloride?
1-[(3R,3aR,6R,6aS)-3-hydroxy-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4,4-dimethylpentan-1-one;hydrochloride has a molecular weight of 322.83 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aR,6R,6aS)-3-hydroxy-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4,4-dimethylpentan-1-one;hydrochloride is sourced from PubChem (CID 68506211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).