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

C12H23ClN2O3 — CID 68680654

IUPAC(2S)-1-[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CC[C@H]2OC[C@H](O)[C@H]21.Cl
InChIInChI=1S/C12H22N2O3.ClH/c1-7(2)5-8(13)12(16)14-4-3-10-11(14)9(15)6-17-10;/h7-11,15H,3-6,13H2,1-2H3;1H/t8-,9-,10+,11+;/m0./s1
InChIKeyFDOCJRJBQDXPCB-PPEDPUOKSA-N
MW278.78 g/mol
LogP0.14
Rot. Bonds3

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

(2S)-1-[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one;hydrochloride (PubChem CID 68680654) has the molecular formula C12H23ClN2O3 and a molecular weight of 278.78 g/mol. Its IUPAC name is (2S)-1-[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one;hydrochloride
PubChem CID68680654
Molecular FormulaC12H23ClN2O3
Molecular Weight278.78 g/mol
Exact Mass278.14
IUPAC Name(2S)-1-[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CC[C@H]2OC[C@H](O)[C@H]21.Cl
InChIInChI=1S/C12H22N2O3.ClH/c1-7(2)5-8(13)12(16)14-4-3-10-11(14)9(15)6-17-10;/h7-11,15H,3-6,13H2,1-2H3;1H/t8-,9-,10+,11+;/m0./s1
InChIKeyFDOCJRJBQDXPCB-PPEDPUOKSA-N
XLogP0.14
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one;hydrochloride?
The IUPAC name of (2S)-1-[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one;hydrochloride (CID 68680654) is (2S)-1-[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one;hydrochloride.
What is the SMILES notation for (2S)-1-[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one;hydrochloride?
The canonical SMILES for (2S)-1-[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one;hydrochloride is CC(C)C[C@H](N)C(=O)N1CC[C@H]2OC[C@H](O)[C@H]21.Cl.
What is the InChIKey of (2S)-1-[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one;hydrochloride?
The InChIKey is FDOCJRJBQDXPCB-PPEDPUOKSA-N. The full InChI is InChI=1S/C12H22N2O3.ClH/c1-7(2)5-8(13)12(16)14-4-3-10-11(14)9(15)6-17-10;/h7-11,15H,3-6,13H2,1-2H3;1H/t8-,9-,10+,11+;/m0./s1.
What are the key properties of (2S)-1-[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one;hydrochloride?
(2S)-1-[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one;hydrochloride has a molecular weight of 278.78 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one;hydrochloride is sourced from PubChem (CID 68680654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).