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

C10H16F3NO3 — CID 79029104

IUPAC1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)N1CCC[C@@H]1CO
InChIInChI=1S/C10H16F3NO3/c11-10(12,13)7-17-5-3-9(16)14-4-1-2-8(14)6-15/h8,15H,1-7H2/t8-/m1/s1
InChIKeyXODJTFBKJBAYAX-MRVPVSSYSA-N
MW255.24 g/mol
LogP0.94
Rot. Bonds5

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

1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 79029104) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID79029104
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Name1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)N1CCC[C@@H]1CO
InChIInChI=1S/C10H16F3NO3/c11-10(12,13)7-17-5-3-9(16)14-4-1-2-8(14)6-15/h8,15H,1-7H2/t8-/m1/s1
InChIKeyXODJTFBKJBAYAX-MRVPVSSYSA-N
XLogP0.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 50.94
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

(S)-2,2,2-Trifluoro-1-(2-(hydroxymethyl)pyrrolidin-1-yl)ethanone
CID 18660144
2,2,2-Trifluoro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
CID 21964114
1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 58790290
1-[4,4-Difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 58790405
2,2,2-trifluoro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79030354
1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 89305998
2,2-Difluoro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 103513895
2,2-difluoro-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 121602101
1-(4,4-Difluoro-2-(hydroxymethyl)pyrrolidin-1-yl)ethan-1-one
CID 131155937
N-cyclopentyl-N-(2-hydroxyethyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 54993977
1-[2-(3-Hydroxypropyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 55076358
1-[2-(Hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 61409036

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 79029104) is 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is O=C(CCOCC(F)(F)F)N1CCC[C@@H]1CO.
What is the InChIKey of 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is XODJTFBKJBAYAX-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c11-10(12,13)7-17-5-3-9(16)14-4-1-2-8(14)6-15/h8,15H,1-7H2/t8-/m1/s1.
What are the key properties of 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 255.24 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 79029104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).