2-[(2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-yl]propan-2-ol

C9H19NO — CID 59130927

IUPAC2-[(2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-yl]propan-2-ol
SMILES[CH2-][NH+]1CC[C@H](C(C)(C)O)[C@@H]1C
InChIInChI=1S/C9H19NO/c1-7-8(9(2,3)11)5-6-10(7)4/h7-8,10-11H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyFLBLHZOZHHNPKM-YUMQZZPRSA-N
MW157.26 g/mol
LogP-0.16
Rot. Bonds1

About 2-[(2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-yl]propan-2-ol

2-[(2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-yl]propan-2-ol (PubChem CID 59130927) has the molecular formula C9H19NO and a molecular weight of 157.26 g/mol. Its IUPAC name is 2-[(2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-yl]propan-2-ol
PubChem CID59130927
Molecular FormulaC9H19NO
Molecular Weight157.26 g/mol
Exact Mass157.15
IUPAC Name2-[(2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-yl]propan-2-ol
SMILES[CH2-][NH+]1CC[C@H](C(C)(C)O)[C@@H]1C
InChIInChI=1S/C9H19NO/c1-7-8(9(2,3)11)5-6-10(7)4/h7-8,10-11H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyFLBLHZOZHHNPKM-YUMQZZPRSA-N
XLogP-0.16
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-yl]propan-2-ol?
The IUPAC name of 2-[(2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-yl]propan-2-ol (CID 59130927) is 2-[(2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-yl]propan-2-ol.
What is the SMILES notation for 2-[(2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-yl]propan-2-ol?
The canonical SMILES for 2-[(2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-yl]propan-2-ol is [CH2-][NH+]1CC[C@H](C(C)(C)O)[C@@H]1C.
What is the InChIKey of 2-[(2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-yl]propan-2-ol?
The InChIKey is FLBLHZOZHHNPKM-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H19NO/c1-7-8(9(2,3)11)5-6-10(7)4/h7-8,10-11H,4-6H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of 2-[(2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-yl]propan-2-ol?
2-[(2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-yl]propan-2-ol has a molecular weight of 157.26 g/mol, XLogP of -0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-1-methanidyl-2-methylpyrrolidin-1-ium-3-yl]propan-2-ol is sourced from PubChem (CID 59130927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).