(2S)-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-cyclopentylethanone;hydrochloride

C13H22Cl2N2O3 — CID 118471764

IUPAC(2S)-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-cyclopentylethanone;hydrochloride
SMILESCl.N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OC[C@H](O)[C@H]21)C1CCCC1
InChIInChI=1S/C13H21ClN2O3.ClH/c14-8-5-16(11-9(17)6-19-12(8)11)13(18)10(15)7-3-1-2-4-7;/h7-12,17H,1-6,15H2;1H/t8-,9-,10-,11+,12+;/m0./s1
InChIKeyBFAKYWJWQDBCKP-AJCOMMIHSA-N
MW325.24 g/mol
LogP0.50
Rot. Bonds2

About (2S)-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-cyclopentylethanone;hydrochloride

(2S)-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-cyclopentylethanone;hydrochloride (PubChem CID 118471764) has the molecular formula C13H22Cl2N2O3 and a molecular weight of 325.24 g/mol. Its IUPAC name is (2S)-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-cyclopentylethanone;hydrochloride.

Molecular Properties

Compound Name(2S)-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-cyclopentylethanone;hydrochloride
PubChem CID118471764
Molecular FormulaC13H22Cl2N2O3
Molecular Weight325.24 g/mol
Exact Mass324.10
IUPAC Name(2S)-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-cyclopentylethanone;hydrochloride
SMILESCl.N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OC[C@H](O)[C@H]21)C1CCCC1
InChIInChI=1S/C13H21ClN2O3.ClH/c14-8-5-16(11-9(17)6-19-12(8)11)13(18)10(15)7-3-1-2-4-7;/h7-12,17H,1-6,15H2;1H/t8-,9-,10-,11+,12+;/m0./s1
InChIKeyBFAKYWJWQDBCKP-AJCOMMIHSA-N
XLogP0.50
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-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-cyclopentylethanone;hydrochloride?
The IUPAC name of (2S)-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-cyclopentylethanone;hydrochloride (CID 118471764) is (2S)-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-cyclopentylethanone;hydrochloride.
What is the SMILES notation for (2S)-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-cyclopentylethanone;hydrochloride?
The canonical SMILES for (2S)-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-cyclopentylethanone;hydrochloride is Cl.N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OC[C@H](O)[C@H]21)C1CCCC1.
What is the InChIKey of (2S)-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-cyclopentylethanone;hydrochloride?
The InChIKey is BFAKYWJWQDBCKP-AJCOMMIHSA-N. The full InChI is InChI=1S/C13H21ClN2O3.ClH/c14-8-5-16(11-9(17)6-19-12(8)11)13(18)10(15)7-3-1-2-4-7;/h7-12,17H,1-6,15H2;1H/t8-,9-,10-,11+,12+;/m0./s1.
What are the key properties of (2S)-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-cyclopentylethanone;hydrochloride?
(2S)-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-cyclopentylethanone;hydrochloride has a molecular weight of 325.24 g/mol, XLogP of 0.50, 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,6S,6aS)-6-chloro-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 118471764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).