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

C13H23ClN2O3 — CID 68749339

IUPAC(2S)-1-[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclopentylethanone;hydrochloride
SMILESCl.N[C@H](C(=O)N1CC[C@H]2OC[C@H](O)[C@H]21)C1CCCC1
InChIInChI=1S/C13H22N2O3.ClH/c14-11(8-3-1-2-4-8)13(17)15-6-5-10-12(15)9(16)7-18-10;/h8-12,16H,1-7,14H2;1H/t9-,10+,11-,12+;/m0./s1
InChIKeyVQFSIJJZRVTMPN-GAHAIKQWSA-N
MW290.79 g/mol
LogP0.29
Rot. Bonds2

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

(2S)-1-[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclopentylethanone;hydrochloride (PubChem CID 68749339) has the molecular formula C13H23ClN2O3 and a molecular weight of 290.79 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-2-cyclopentylethanone;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-2-cyclopentylethanone;hydrochloride
PubChem CID68749339
Molecular FormulaC13H23ClN2O3
Molecular Weight290.79 g/mol
Exact Mass290.14
IUPAC Name(2S)-1-[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclopentylethanone;hydrochloride
SMILESCl.N[C@H](C(=O)N1CC[C@H]2OC[C@H](O)[C@H]21)C1CCCC1
InChIInChI=1S/C13H22N2O3.ClH/c14-11(8-3-1-2-4-8)13(17)15-6-5-10-12(15)9(16)7-18-10;/h8-12,16H,1-7,14H2;1H/t9-,10+,11-,12+;/m0./s1
InChIKeyVQFSIJJZRVTMPN-GAHAIKQWSA-N
XLogP0.29
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 50.29
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-2-cyclopentylethanone;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-2-cyclopentylethanone;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-2-cyclopentylethanone;hydrochloride (CID 68749339) is (2S)-1-[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclopentylethanone;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-2-cyclopentylethanone;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-2-cyclopentylethanone;hydrochloride is Cl.N[C@H](C(=O)N1CC[C@H]2OC[C@H](O)[C@H]21)C1CCCC1.
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-2-cyclopentylethanone;hydrochloride?
The InChIKey is VQFSIJJZRVTMPN-GAHAIKQWSA-N. The full InChI is InChI=1S/C13H22N2O3.ClH/c14-11(8-3-1-2-4-8)13(17)15-6-5-10-12(15)9(16)7-18-10;/h8-12,16H,1-7,14H2;1H/t9-,10+,11-,12+;/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-2-cyclopentylethanone;hydrochloride?
(2S)-1-[(3R,3aR,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclopentylethanone;hydrochloride has a molecular weight of 290.79 g/mol, XLogP of 0.29, 2 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-2-cyclopentylethanone;hydrochloride is sourced from PubChem (CID 68749339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).