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

C14H23ClN2O3 — CID 123886934

IUPAC2-amino-1-(6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-2-cyclohexylethanone
SMILESNC(C(=O)N1CC(Cl)C2OCC(O)C21)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
InChIKeyVJXDXWMUDNRYRR-UHFFFAOYSA-N
MW302.80 g/mol
LogP0.47
Rot. Bonds2

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

2-amino-1-(6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-2-cyclohexylethanone (PubChem CID 123886934) has the molecular formula C14H23ClN2O3 and a molecular weight of 302.80 g/mol. Its IUPAC name is 2-amino-1-(6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-2-cyclohexylethanone.

Molecular Properties

Compound Name2-amino-1-(6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-2-cyclohexylethanone
PubChem CID123886934
Molecular FormulaC14H23ClN2O3
Molecular Weight302.80 g/mol
Exact Mass302.14
IUPAC Name2-amino-1-(6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-2-cyclohexylethanone
SMILESNC(C(=O)N1CC(Cl)C2OCC(O)C21)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
InChIKeyVJXDXWMUDNRYRR-UHFFFAOYSA-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 2-amino-1-(6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-2-cyclohexylethanone with MolForge

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Related Compounds

tert-butyl N-[(1S)-2-[(3R,3aR,6S,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]carbamate
CID 57792787
(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
CID 57792844
(1-aminocyclohexyl)((3R,3aR,6aR)-3-hydroxydihydro-2H-furo[3,2-b]pyrrol-4(5H,6H,6aH)-yl)methanone
CID 67441023
(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
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 68749341
(S)-2-amino-1-((3R,3aR,6S,6aS)-6-chloro-3-hydroxytetrahydro-2H-furo[3,2-b]pyrrol-4(5H)-yl)-2-cyclohexylethanone hydrochloride
CID 118468612
(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
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
(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
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 118471766
(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
N-[(1S)-2-[(3R,3aR,6S,6aS)-6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]acetamide
CID 118477551

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-2-cyclohexylethanone?
The IUPAC name of 2-amino-1-(6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-2-cyclohexylethanone (CID 123886934) is 2-amino-1-(6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-2-cyclohexylethanone.
What is the SMILES notation for 2-amino-1-(6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-2-cyclohexylethanone?
The canonical SMILES for 2-amino-1-(6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-2-cyclohexylethanone is NC(C(=O)N1CC(Cl)C2OCC(O)C21)C1CCCCC1.
What is the InChIKey of 2-amino-1-(6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-2-cyclohexylethanone?
The InChIKey is VJXDXWMUDNRYRR-UHFFFAOYSA-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.
What are the key properties of 2-amino-1-(6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-2-cyclohexylethanone?
2-amino-1-(6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-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 2-amino-1-(6-chloro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-2-cyclohexylethanone is sourced from PubChem (CID 123886934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).