1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

C9H14F3NO4 — CID 79410738

IUPAC1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C9H14F3NO4/c10-9(11,12)5-17-2-1-8(16)13-3-6(14)7(15)4-13/h6-7,14-15H,1-5H2/t6-,7+
InChIKeyWWUCJTNSKXBXNL-KNVOCYPGSA-N
MW257.21 g/mol
LogP-0.48
Rot. Bonds4

About 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 79410738) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID79410738
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C9H14F3NO4/c10-9(11,12)5-17-2-1-8(16)13-3-6(14)7(15)4-13/h6-7,14-15H,1-5H2/t6-,7+
InChIKeyWWUCJTNSKXBXNL-KNVOCYPGSA-N
XLogP-0.48
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-Dihydroxypyrrolidin-1-yl)-2,2,2-trifluoroethanone
CID 21103637
1-(cis-3,4-Dihydroxy-pyrrolidin-1-yl)-2,2,2-trifluoro-ethanone
CID 58865590
N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propanamide
CID 54993383
3,3,3-Trifluoro-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62917083
1-(3-Hydroxypyrrolidin-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 62918794
4-Hydroxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 64158528
4-Hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-one
CID 64158555
4-Hydroxy-1-(3,3,3-trifluoropropyl)pyrrolidin-2-one
CID 64158576
4,4,4-Trifluoro-1-(3-hydroxypyrrolidin-1-yl)butan-1-one
CID 65711362
1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 66261383
3,3,3-trifluoro-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66262455
4,4,4-trifluoro-1-[(3R)-3-hydroxypyrrolidin-1-yl]butan-1-one
CID 66291223

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 79410738) is 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is O=C(CCOCC(F)(F)F)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is WWUCJTNSKXBXNL-KNVOCYPGSA-N. The full InChI is InChI=1S/C9H14F3NO4/c10-9(11,12)5-17-2-1-8(16)13-3-6(14)7(15)4-13/h6-7,14-15H,1-5H2/t6-,7+.
What are the key properties of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 257.21 g/mol, XLogP of -0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 79410738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).