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

C14H23ClN2O2 — CID 118477541

IUPAC(2S)-1-[(3aR,6S,6aS)-6-chloro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclohexylethanone
SMILESN[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC[C@H]21)C1CCCCC1
InChIInChI=1S/C14H23ClN2O2/c15-10-8-17(11-6-7-19-13(10)11)14(18)12(16)9-4-2-1-3-5-9/h9-13H,1-8,16H2/t10-,11+,12-,13+/m0/s1
InChIKeyGHBKRAHFJMXZND-QNWHQSFQSA-N
MW286.80 g/mol
LogP1.50
Rot. Bonds2

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

(2S)-1-[(3aR,6S,6aS)-6-chloro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclohexylethanone (PubChem CID 118477541) has the molecular formula C14H23ClN2O2 and a molecular weight of 286.80 g/mol. Its IUPAC name is (2S)-1-[(3aR,6S,6aS)-6-chloro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclohexylethanone.

Molecular Properties

Compound Name(2S)-1-[(3aR,6S,6aS)-6-chloro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclohexylethanone
PubChem CID118477541
Molecular FormulaC14H23ClN2O2
Molecular Weight286.80 g/mol
Exact Mass286.14
IUPAC Name(2S)-1-[(3aR,6S,6aS)-6-chloro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclohexylethanone
SMILESN[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC[C@H]21)C1CCCCC1
InChIInChI=1S/C14H23ClN2O2/c15-10-8-17(11-6-7-19-13(10)11)14(18)12(16)9-4-2-1-3-5-9/h9-13H,1-8,16H2/t10-,11+,12-,13+/m0/s1
InChIKeyGHBKRAHFJMXZND-QNWHQSFQSA-N
XLogP1.50
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.80
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3aR,6S,6aS)-6-chloro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclohexylethanone?
The IUPAC name of (2S)-1-[(3aR,6S,6aS)-6-chloro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclohexylethanone (CID 118477541) is (2S)-1-[(3aR,6S,6aS)-6-chloro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclohexylethanone.
What is the SMILES notation for (2S)-1-[(3aR,6S,6aS)-6-chloro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclohexylethanone?
The canonical SMILES for (2S)-1-[(3aR,6S,6aS)-6-chloro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclohexylethanone is N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OCC[C@H]21)C1CCCCC1.
What is the InChIKey of (2S)-1-[(3aR,6S,6aS)-6-chloro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclohexylethanone?
The InChIKey is GHBKRAHFJMXZND-QNWHQSFQSA-N. The full InChI is InChI=1S/C14H23ClN2O2/c15-10-8-17(11-6-7-19-13(10)11)14(18)12(16)9-4-2-1-3-5-9/h9-13H,1-8,16H2/t10-,11+,12-,13+/m0/s1.
What are the key properties of (2S)-1-[(3aR,6S,6aS)-6-chloro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclohexylethanone?
(2S)-1-[(3aR,6S,6aS)-6-chloro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclohexylethanone has a molecular weight of 286.80 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3aR,6S,6aS)-6-chloro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2-amino-2-cyclohexylethanone is sourced from PubChem (CID 118477541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).