[1-(2,2-diethoxyethyl)-3-methylpyrrolidin-2-yl]methanol

C12H25NO3 — CID 102782497

IUPAC[1-(2,2-diethoxyethyl)-3-methylpyrrolidin-2-yl]methanol
SMILESCCOC(CN1CCC(C)C1CO)OCC
InChIInChI=1S/C12H25NO3/c1-4-15-12(16-5-2)8-13-7-6-10(3)11(13)9-14/h10-12,14H,4-9H2,1-3H3
InChIKeyDFOOSVPVMGTVIQ-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.09
Rot. Bonds7

About [1-(2,2-diethoxyethyl)-3-methylpyrrolidin-2-yl]methanol

[1-(2,2-diethoxyethyl)-3-methylpyrrolidin-2-yl]methanol (PubChem CID 102782497) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is [1-(2,2-diethoxyethyl)-3-methylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-(2,2-diethoxyethyl)-3-methylpyrrolidin-2-yl]methanol
PubChem CID102782497
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name[1-(2,2-diethoxyethyl)-3-methylpyrrolidin-2-yl]methanol
SMILESCCOC(CN1CCC(C)C1CO)OCC
InChIInChI=1S/C12H25NO3/c1-4-15-12(16-5-2)8-13-7-6-10(3)11(13)9-14/h10-12,14H,4-9H2,1-3H3
InChIKeyDFOOSVPVMGTVIQ-UHFFFAOYSA-N
XLogP1.09
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2-diethoxyethyl)-3-methylpyrrolidin-2-yl]methanol?
The IUPAC name of [1-(2,2-diethoxyethyl)-3-methylpyrrolidin-2-yl]methanol (CID 102782497) is [1-(2,2-diethoxyethyl)-3-methylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-(2,2-diethoxyethyl)-3-methylpyrrolidin-2-yl]methanol?
The canonical SMILES for [1-(2,2-diethoxyethyl)-3-methylpyrrolidin-2-yl]methanol is CCOC(CN1CCC(C)C1CO)OCC.
What is the InChIKey of [1-(2,2-diethoxyethyl)-3-methylpyrrolidin-2-yl]methanol?
The InChIKey is DFOOSVPVMGTVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-4-15-12(16-5-2)8-13-7-6-10(3)11(13)9-14/h10-12,14H,4-9H2,1-3H3.
What are the key properties of [1-(2,2-diethoxyethyl)-3-methylpyrrolidin-2-yl]methanol?
[1-(2,2-diethoxyethyl)-3-methylpyrrolidin-2-yl]methanol has a molecular weight of 231.34 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-diethoxyethyl)-3-methylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 102782497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).