1-[(4S)-4-ethoxy-3,3-difluoropyrrolidin-1-yl]-2-hydroxyethanone

C8H13F2NO3 — CID 121246747

IUPAC1-[(4S)-4-ethoxy-3,3-difluoropyrrolidin-1-yl]-2-hydroxyethanone
SMILESCCO[C@H]1CN(C(=O)CO)CC1(F)F
InChIInChI=1S/C8H13F2NO3/c1-2-14-6-3-11(7(13)4-12)5-8(6,9)10/h6,12H,2-5H2,1H3/t6-/m0/s1
InChIKeyPVLOKNJZGJQHTN-LURJTMIESA-N
MW209.19 g/mol
LogP-0.14
Rot. Bonds3

About 1-[(4S)-4-ethoxy-3,3-difluoropyrrolidin-1-yl]-2-hydroxyethanone

1-[(4S)-4-ethoxy-3,3-difluoropyrrolidin-1-yl]-2-hydroxyethanone (PubChem CID 121246747) has the molecular formula C8H13F2NO3 and a molecular weight of 209.19 g/mol. Its IUPAC name is 1-[(4S)-4-ethoxy-3,3-difluoropyrrolidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(4S)-4-ethoxy-3,3-difluoropyrrolidin-1-yl]-2-hydroxyethanone
PubChem CID121246747
Molecular FormulaC8H13F2NO3
Molecular Weight209.19 g/mol
Exact Mass209.09
IUPAC Name1-[(4S)-4-ethoxy-3,3-difluoropyrrolidin-1-yl]-2-hydroxyethanone
SMILESCCO[C@H]1CN(C(=O)CO)CC1(F)F
InChIInChI=1S/C8H13F2NO3/c1-2-14-6-3-11(7(13)4-12)5-8(6,9)10/h6,12H,2-5H2,1H3/t6-/m0/s1
InChIKeyPVLOKNJZGJQHTN-LURJTMIESA-N
XLogP-0.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Pyrrolidin-1-yl-2-(2,2,2-trifluoroethoxy)propan-1-one
CID 45887329
1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-propoxyethanone
CID 164641039
3,3,3-Trifluoro-2-hydroxy-1-(pyrrolidin-1-YL)propan-1-one
CID 14436604
2,2,2-trifluoro-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 59800205
2,2,2-Trifluoro-1-(3-hydroxypyrrolidin-1-yl)ethanone
CID 62916597
(2S)-3,3,3-trifluoro-2-hydroxy-1-pyrrolidin-1-ylpropan-1-one
CID 67704779
2,2,2-trifluoro-1-[(3S)-3-propan-2-yloxypyrrolidin-1-yl]ethanone
CID 89059468
1-[(4R)-3,3-difluoro-4-methoxypyrrolidin-1-yl]-2-hydroxyethanone
CID 121246744
1-[(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]-2-hydroxyethanone
CID 121246751
1-(3,3-Difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxyethanone
CID 121246945
(2S)-1-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-2-hydroxypropan-1-one
CID 121246950
1-[(3R,4S)-3-fluoro-4-methoxypyrrolidin-1-yl]-2-hydroxyethanone
CID 121246957

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-ethoxy-3,3-difluoropyrrolidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(4S)-4-ethoxy-3,3-difluoropyrrolidin-1-yl]-2-hydroxyethanone (CID 121246747) is 1-[(4S)-4-ethoxy-3,3-difluoropyrrolidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(4S)-4-ethoxy-3,3-difluoropyrrolidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(4S)-4-ethoxy-3,3-difluoropyrrolidin-1-yl]-2-hydroxyethanone is CCO[C@H]1CN(C(=O)CO)CC1(F)F.
What is the InChIKey of 1-[(4S)-4-ethoxy-3,3-difluoropyrrolidin-1-yl]-2-hydroxyethanone?
The InChIKey is PVLOKNJZGJQHTN-LURJTMIESA-N. The full InChI is InChI=1S/C8H13F2NO3/c1-2-14-6-3-11(7(13)4-12)5-8(6,9)10/h6,12H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of 1-[(4S)-4-ethoxy-3,3-difluoropyrrolidin-1-yl]-2-hydroxyethanone?
1-[(4S)-4-ethoxy-3,3-difluoropyrrolidin-1-yl]-2-hydroxyethanone has a molecular weight of 209.19 g/mol, XLogP of -0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-ethoxy-3,3-difluoropyrrolidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 121246747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).