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

C14H24Cl2N2O3 — CID 118468614

IUPAC1-[(3R,3aR,6S,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclohexylethanone;hydrochloride
SMILESCl.NC(C(=O)N1C[C@H](Cl)[C@H]2OC[C@H](O)[C@H]21)C1CCCCC1
InChIInChI=1S/C14H23ClN2O3.ClH/c15-9-6-17(12-10(18)7-20-13(9)12)14(19)11(16)8-4-2-1-3-5-8;/h8-13,18H,1-7,16H2;1H/t9-,10-,11?,12+,13+;/m0./s1
InChIKeyDUFQHNHELVSIAH-SZQJKMDTSA-N
MW339.26 g/mol
LogP0.89
Rot. Bonds2

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

1-[(3R,3aR,6S,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclohexylethanone;hydrochloride (PubChem CID 118468614) has the molecular formula C14H24Cl2N2O3 and a molecular weight of 339.26 g/mol. Its IUPAC name is 1-[(3R,3aR,6S,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclohexylethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3R,3aR,6S,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclohexylethanone;hydrochloride
PubChem CID118468614
Molecular FormulaC14H24Cl2N2O3
Molecular Weight339.26 g/mol
Exact Mass338.12
IUPAC Name1-[(3R,3aR,6S,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclohexylethanone;hydrochloride
SMILESCl.NC(C(=O)N1C[C@H](Cl)[C@H]2OC[C@H](O)[C@H]21)C1CCCCC1
InChIInChI=1S/C14H23ClN2O3.ClH/c15-9-6-17(12-10(18)7-20-13(9)12)14(19)11(16)8-4-2-1-3-5-8;/h8-13,18H,1-7,16H2;1H/t9-,10-,11?,12+,13+;/m0./s1
InChIKeyDUFQHNHELVSIAH-SZQJKMDTSA-N
XLogP0.89
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR,6S,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclohexylethanone;hydrochloride?
The IUPAC name of 1-[(3R,3aR,6S,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclohexylethanone;hydrochloride (CID 118468614) is 1-[(3R,3aR,6S,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclohexylethanone;hydrochloride.
What is the SMILES notation for 1-[(3R,3aR,6S,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclohexylethanone;hydrochloride?
The canonical SMILES for 1-[(3R,3aR,6S,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclohexylethanone;hydrochloride is Cl.NC(C(=O)N1C[C@H](Cl)[C@H]2OC[C@H](O)[C@H]21)C1CCCCC1.
What is the InChIKey of 1-[(3R,3aR,6S,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclohexylethanone;hydrochloride?
The InChIKey is DUFQHNHELVSIAH-SZQJKMDTSA-N. The full InChI is InChI=1S/C14H23ClN2O3.ClH/c15-9-6-17(12-10(18)7-20-13(9)12)14(19)11(16)8-4-2-1-3-5-8;/h8-13,18H,1-7,16H2;1H/t9-,10-,11?,12+,13+;/m0./s1.
What are the key properties of 1-[(3R,3aR,6S,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclohexylethanone;hydrochloride?
1-[(3R,3aR,6S,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclohexylethanone;hydrochloride has a molecular weight of 339.26 g/mol, XLogP of 0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aR,6S,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclohexylethanone;hydrochloride is sourced from PubChem (CID 118468614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).