3-(2,2-difluoroethoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

C10H17F2NO3 — CID 103209043

IUPAC3-(2,2-difluoroethoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCOCC(F)F)N1CCC(CO)C1
InChIInChI=1S/C10H17F2NO3/c11-9(12)7-16-4-2-10(15)13-3-1-8(5-13)6-14/h8-9,14H,1-7H2
InChIKeyGXGMNKUOVSJCJB-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.50
Rot. Bonds6

About 3-(2,2-difluoroethoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

3-(2,2-difluoroethoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 103209043) has the molecular formula C10H17F2NO3 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID103209043
Molecular FormulaC10H17F2NO3
Molecular Weight237.25 g/mol
Exact Mass237.12
IUPAC Name3-(2,2-difluoroethoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCOCC(F)F)N1CCC(CO)C1
InChIInChI=1S/C10H17F2NO3/c11-9(12)7-16-4-2-10(15)13-3-1-8(5-13)6-14/h8-9,14H,1-7H2
InChIKeyGXGMNKUOVSJCJB-UHFFFAOYSA-N
XLogP0.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-difluoroethoxy)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107224846
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(2,2-difluoroethoxy)propan-1-one
CID 103209701
4-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 129393375
3-chloro-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 112624806
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-methylpropoxy)propan-1-one;hydrochloride
CID 119410008
3-(4-fluorophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 62370418
1-[3-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 62371123
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 112625056
(3S,4S)-1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114085463
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyethylamino)ethanone
CID 112625104
3-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 62372547
3-(2,2-difluoroethoxy)-1-[(2R)-2-methylpiperazin-1-yl]propan-1-one
CID 103209719

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (CID 103209043) is 3-(2,2-difluoroethoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is O=C(CCOCC(F)F)N1CCC(CO)C1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is GXGMNKUOVSJCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO3/c11-9(12)7-16-4-2-10(15)13-3-1-8(5-13)6-14/h8-9,14H,1-7H2.
What are the key properties of 3-(2,2-difluoroethoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
3-(2,2-difluoroethoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 237.25 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 103209043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).