(3R,4R)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol

C13H22F3NO3 — CID 129349851

IUPAC(3R,4R)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol
SMILESO[C@@H]1CCOC[C@H]1[C@H]1CCCN1CCOCC(F)(F)F
InChIInChI=1S/C13H22F3NO3/c14-13(15,16)9-20-7-5-17-4-1-2-11(17)10-8-19-6-3-12(10)18/h10-12,18H,1-9H2/t10-,11+,12+/m0/s1
InChIKeyVQHUWFQSGRVSHD-QJPTWQEYSA-N
MW297.32 g/mol
LogP1.43
Rot. Bonds5

About (3R,4R)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol

(3R,4R)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol (PubChem CID 129349851) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is (3R,4R)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol.

Molecular Properties

Compound Name(3R,4R)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol
PubChem CID129349851
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Name(3R,4R)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol
SMILESO[C@@H]1CCOC[C@H]1[C@H]1CCCN1CCOCC(F)(F)F
InChIInChI=1S/C13H22F3NO3/c14-13(15,16)9-20-7-5-17-4-1-2-11(17)10-8-19-6-3-12(10)18/h10-12,18H,1-9H2/t10-,11+,12+/m0/s1
InChIKeyVQHUWFQSGRVSHD-QJPTWQEYSA-N
XLogP1.43
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-3-[(2R)-1-[2-(3-ethylphenoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol
CID 129447443
3-[1-[(4-methoxy-3,5-dimethylphenyl)methyl]pyrrolidin-2-yl]oxan-4-ol
CID 167807931
3-[1-[(5-bromofuran-2-yl)methyl]pyrrolidin-2-yl]oxan-4-ol
CID 167884918
2-[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]cyclopentan-1-ol
CID 114339029
1-[(3S)-3-[(1S,2S)-2-hydroxycyclopentyl]morpholin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 129345663
(3S,4R)-3-[(2R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]oxan-4-ol
CID 129352763
4-fluoro-2-[[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 128965415
4-fluoro-3-[[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile
CID 100704961
(3S,4R)-3-[(2R)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]oxan-4-ol
CID 129448969
2-pyrrolidin-2-yl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine
CID 62272890
(3S,4R)-3-[(2R)-1-[[5-(3-fluorophenyl)-1,3-oxazol-2-yl]methyl]pyrrolidin-2-yl]oxan-4-ol
CID 129447297
[1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidin-2-yl]methanamine
CID 61490445

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol?
The IUPAC name of (3R,4R)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol (CID 129349851) is (3R,4R)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol.
What is the SMILES notation for (3R,4R)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol?
The canonical SMILES for (3R,4R)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol is O[C@@H]1CCOC[C@H]1[C@H]1CCCN1CCOCC(F)(F)F.
What is the InChIKey of (3R,4R)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol?
The InChIKey is VQHUWFQSGRVSHD-QJPTWQEYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c14-13(15,16)9-20-7-5-17-4-1-2-11(17)10-8-19-6-3-12(10)18/h10-12,18H,1-9H2/t10-,11+,12+/m0/s1.
What are the key properties of (3R,4R)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol?
(3R,4R)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol has a molecular weight of 297.32 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol is sourced from PubChem (CID 129349851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).