(2S)-2-[(1R,3aS,6aS)-1-oxido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1-yl]propan-1-ol

C10H19NO2 — CID 100965170

IUPAC(2S)-2-[(1R,3aS,6aS)-1-oxido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1-yl]propan-1-ol
SMILESC[C@@H](CO)[N@@+]1([O-])CC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C10H19NO2/c1-8(7-12)11(13)6-5-9-3-2-4-10(9)11/h8-10,12H,2-7H2,1H3/t8-,9-,10-,11-/m0/s1
InChIKeySKJIEGRWQXYETN-NAKRPEOUSA-N
MW185.27 g/mol
LogP1.25
Rot. Bonds2

About (2S)-2-[(1R,3aS,6aS)-1-oxido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1-yl]propan-1-ol

(2S)-2-[(1R,3aS,6aS)-1-oxido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1-yl]propan-1-ol (PubChem CID 100965170) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is (2S)-2-[(1R,3aS,6aS)-1-oxido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(1R,3aS,6aS)-1-oxido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1-yl]propan-1-ol
PubChem CID100965170
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name(2S)-2-[(1R,3aS,6aS)-1-oxido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1-yl]propan-1-ol
SMILESC[C@@H](CO)[N@@+]1([O-])CC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C10H19NO2/c1-8(7-12)11(13)6-5-9-3-2-4-10(9)11/h8-10,12H,2-7H2,1H3/t8-,9-,10-,11-/m0/s1
InChIKeySKJIEGRWQXYETN-NAKRPEOUSA-N
XLogP1.25
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2S)-2-[(1R,3aS,6aS)-1-oxido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1-yl]propan-1-ol with MolForge

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Related Compounds

bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene);tetrakis(1,2,3,3a,4,5,6,6a-octahydropentalene);hexakis(2-methylpropane)
CID 161375940
2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propan-1-ol
CID 131167890
2-[(3-cyclopropylcyclohexyl)amino]propan-1-ol
CID 64593901
(1R,2R)-1-cyclohexyl-2-methylpropane-1,3-diol
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1-[(1R)-2-(2-hydroxyacetyl)cyclopentyl]-2-methylpropan-1-one
CID 59080135
N-(1-hydroxypropan-2-yl)cyclobutanecarboxamide
CID 43418906
2-[cyclopentyl(propan-2-yl)amino]propan-1-ol
CID 176871786
1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;ethanol
CID 168986693
cyclohexylcyclohexane;2,2-dimethylpropane-1,3-diol
CID 67866109
(2R)-2-cyclohexylpropan-1-ol
CID 10176192
3-(1-cyclohexylethylamino)-3-methylpentan-1-ol
CID 115921126
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-amino-5-methylhexan-1-ol
CID 114357560

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,3aS,6aS)-1-oxido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1-yl]propan-1-ol?
The IUPAC name of (2S)-2-[(1R,3aS,6aS)-1-oxido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1-yl]propan-1-ol (CID 100965170) is (2S)-2-[(1R,3aS,6aS)-1-oxido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-[(1R,3aS,6aS)-1-oxido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1-yl]propan-1-ol?
The canonical SMILES for (2S)-2-[(1R,3aS,6aS)-1-oxido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1-yl]propan-1-ol is C[C@@H](CO)[N@@+]1([O-])CC[C@@H]2CCC[C@@H]21.
What is the InChIKey of (2S)-2-[(1R,3aS,6aS)-1-oxido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1-yl]propan-1-ol?
The InChIKey is SKJIEGRWQXYETN-NAKRPEOUSA-N. The full InChI is InChI=1S/C10H19NO2/c1-8(7-12)11(13)6-5-9-3-2-4-10(9)11/h8-10,12H,2-7H2,1H3/t8-,9-,10-,11-/m0/s1.
What are the key properties of (2S)-2-[(1R,3aS,6aS)-1-oxido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1-yl]propan-1-ol?
(2S)-2-[(1R,3aS,6aS)-1-oxido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1-yl]propan-1-ol has a molecular weight of 185.27 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,3aS,6aS)-1-oxido-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ium-1-yl]propan-1-ol is sourced from PubChem (CID 100965170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).