(3S)-2-(butoxymethyl)-3-methylpyrrolidin-3-ol

C10H21NO2 — CID 89211959

IUPAC(3S)-2-(butoxymethyl)-3-methylpyrrolidin-3-ol
SMILESCCCCOCC1NCC[C@]1(C)O
InChIInChI=1S/C10H21NO2/c1-3-4-7-13-8-9-10(2,12)5-6-11-9/h9,11-12H,3-8H2,1-2H3/t9?,10-/m0/s1
InChIKeyXCUJUUQJWDPMLW-AXDSSHIGSA-N
MW187.28 g/mol
LogP0.92
Rot. Bonds5

About (3S)-2-(butoxymethyl)-3-methylpyrrolidin-3-ol

(3S)-2-(butoxymethyl)-3-methylpyrrolidin-3-ol (PubChem CID 89211959) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is (3S)-2-(butoxymethyl)-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-2-(butoxymethyl)-3-methylpyrrolidin-3-ol
PubChem CID89211959
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Name(3S)-2-(butoxymethyl)-3-methylpyrrolidin-3-ol
SMILESCCCCOCC1NCC[C@]1(C)O
InChIInChI=1S/C10H21NO2/c1-3-4-7-13-8-9-10(2,12)5-6-11-9/h9,11-12H,3-8H2,1-2H3/t9?,10-/m0/s1
InChIKeyXCUJUUQJWDPMLW-AXDSSHIGSA-N
XLogP0.92
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-(butoxymethyl)-3-methylpyrrolidin-3-ol?
The IUPAC name of (3S)-2-(butoxymethyl)-3-methylpyrrolidin-3-ol (CID 89211959) is (3S)-2-(butoxymethyl)-3-methylpyrrolidin-3-ol.
What is the SMILES notation for (3S)-2-(butoxymethyl)-3-methylpyrrolidin-3-ol?
The canonical SMILES for (3S)-2-(butoxymethyl)-3-methylpyrrolidin-3-ol is CCCCOCC1NCC[C@]1(C)O.
What is the InChIKey of (3S)-2-(butoxymethyl)-3-methylpyrrolidin-3-ol?
The InChIKey is XCUJUUQJWDPMLW-AXDSSHIGSA-N. The full InChI is InChI=1S/C10H21NO2/c1-3-4-7-13-8-9-10(2,12)5-6-11-9/h9,11-12H,3-8H2,1-2H3/t9?,10-/m0/s1.
What are the key properties of (3S)-2-(butoxymethyl)-3-methylpyrrolidin-3-ol?
(3S)-2-(butoxymethyl)-3-methylpyrrolidin-3-ol has a molecular weight of 187.28 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(butoxymethyl)-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 89211959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).