1,1-bis(3-hydroxypropyl)pyrrolidin-1-ium-2-one

C10H20NO3+ — CID 54207638

IUPAC1,1-bis(3-hydroxypropyl)pyrrolidin-1-ium-2-one
SMILESO=C1CCC[N+]1(CCCO)CCCO
InChIInChI=1S/C10H20NO3/c12-8-2-6-11(7-3-9-13)5-1-4-10(11)14/h12-13H,1-9H2/q+1
InChIKeyWSEDKYPYWWHZJT-UHFFFAOYSA-N
MW202.27 g/mol
LogP-0.11
Rot. Bonds6

About 1,1-bis(3-hydroxypropyl)pyrrolidin-1-ium-2-one

1,1-bis(3-hydroxypropyl)pyrrolidin-1-ium-2-one (PubChem CID 54207638) has the molecular formula C10H20NO3+ and a molecular weight of 202.27 g/mol. Its IUPAC name is 1,1-bis(3-hydroxypropyl)pyrrolidin-1-ium-2-one.

Molecular Properties

Compound Name1,1-bis(3-hydroxypropyl)pyrrolidin-1-ium-2-one
PubChem CID54207638
Molecular FormulaC10H20NO3+
Molecular Weight202.27 g/mol
Exact Mass202.14
IUPAC Name1,1-bis(3-hydroxypropyl)pyrrolidin-1-ium-2-one
SMILESO=C1CCC[N+]1(CCCO)CCCO
InChIInChI=1S/C10H20NO3/c12-8-2-6-11(7-3-9-13)5-1-4-10(11)14/h12-13H,1-9H2/q+1
InChIKeyWSEDKYPYWWHZJT-UHFFFAOYSA-N
XLogP-0.11
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(3-hydroxypropyl)pyrrolidin-1-ium-2-one?
The IUPAC name of 1,1-bis(3-hydroxypropyl)pyrrolidin-1-ium-2-one (CID 54207638) is 1,1-bis(3-hydroxypropyl)pyrrolidin-1-ium-2-one.
What is the SMILES notation for 1,1-bis(3-hydroxypropyl)pyrrolidin-1-ium-2-one?
The canonical SMILES for 1,1-bis(3-hydroxypropyl)pyrrolidin-1-ium-2-one is O=C1CCC[N+]1(CCCO)CCCO.
What is the InChIKey of 1,1-bis(3-hydroxypropyl)pyrrolidin-1-ium-2-one?
The InChIKey is WSEDKYPYWWHZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20NO3/c12-8-2-6-11(7-3-9-13)5-1-4-10(11)14/h12-13H,1-9H2/q+1.
What are the key properties of 1,1-bis(3-hydroxypropyl)pyrrolidin-1-ium-2-one?
1,1-bis(3-hydroxypropyl)pyrrolidin-1-ium-2-one has a molecular weight of 202.27 g/mol, XLogP of -0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(3-hydroxypropyl)pyrrolidin-1-ium-2-one is sourced from PubChem (CID 54207638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).