(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-cyclohexylethanone

C14H23ClN2O3 — CID 118468613

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-cyclohexylethanone
SMILESN[C@H](C(=O)N1C[C@H](Cl)[C@H]2OC[C@H](O)[C@H]21)C1CCCCC1
InChIInChI=1S/C14H23ClN2O3/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/t9-,10-,11-,12+,13+/m0/s1
InChIKeyVJXDXWMUDNRYRR-JZRPKSSGSA-N
MW302.80 g/mol
LogP0.47
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-cyclohexylethanone

(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-cyclohexylethanone (PubChem CID 118468613) has the molecular formula C14H23ClN2O3 and a molecular weight of 302.80 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-cyclohexylethanone.

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-cyclohexylethanone
PubChem CID118468613
Molecular FormulaC14H23ClN2O3
Molecular Weight302.80 g/mol
Exact Mass302.14
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-cyclohexylethanone
SMILESN[C@H](C(=O)N1C[C@H](Cl)[C@H]2OC[C@H](O)[C@H]21)C1CCCCC1
InChIInChI=1S/C14H23ClN2O3/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/t9-,10-,11-,12+,13+/m0/s1
InChIKeyVJXDXWMUDNRYRR-JZRPKSSGSA-N
XLogP0.47
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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-cyclohexylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-cyclohexylethanone?
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-cyclohexylethanone (CID 118468613) 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-cyclohexylethanone.
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-cyclohexylethanone?
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-cyclohexylethanone is N[C@H](C(=O)N1C[C@H](Cl)[C@H]2OC[C@H](O)[C@H]21)C1CCCCC1.
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-cyclohexylethanone?
The InChIKey is VJXDXWMUDNRYRR-JZRPKSSGSA-N. The full InChI is InChI=1S/C14H23ClN2O3/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/t9-,10-,11-,12+,13+/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-cyclohexylethanone?
(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-cyclohexylethanone has a molecular weight of 302.80 g/mol, XLogP of 0.47, 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-cyclohexylethanone is sourced from PubChem (CID 118468613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).