2-ethyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one

C12H22FNO2 — CID 146509933

IUPAC2-ethyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one
SMILESCCCCC(CC)C(=O)N1C[C@H](O)[C@@H](F)C1
InChIInChI=1S/C12H22FNO2/c1-3-5-6-9(4-2)12(16)14-7-10(13)11(15)8-14/h9-11,15H,3-8H2,1-2H3/t9?,10-,11-/m0/s1
InChIKeyHTCWZNUFFWDPSM-DVRYWGNFSA-N
MW231.31 g/mol
LogP1.74
Rot. Bonds5

About 2-ethyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one

2-ethyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one (PubChem CID 146509933) has the molecular formula C12H22FNO2 and a molecular weight of 231.31 g/mol. Its IUPAC name is 2-ethyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one
PubChem CID146509933
Molecular FormulaC12H22FNO2
Molecular Weight231.31 g/mol
Exact Mass231.16
IUPAC Name2-ethyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one
SMILESCCCCC(CC)C(=O)N1C[C@H](O)[C@@H](F)C1
InChIInChI=1S/C12H22FNO2/c1-3-5-6-9(4-2)12(16)14-7-10(13)11(15)8-14/h9-11,15H,3-8H2,1-2H3/t9?,10-,11-/m0/s1
InChIKeyHTCWZNUFFWDPSM-DVRYWGNFSA-N
XLogP1.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-Hydroxybutyl)-3-methyl-3-(2-methylpropyl)pyrrolidine-2,5-dione
CID 121515499
2-ethyl-N,N-bis(2-hydroxyethyl)hexanamide
CID 61233601
(4,4-difluorocyclohexyl)-[(4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]methanone
CID 67953777
(4,4-difluorocyclohexyl)-[(4S)-2-ethyl-4-hydroxypyrrolidin-1-yl]methanone
CID 67953869
(4,4-Difluorocyclohexyl)-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone
CID 91524772
(4,4-difluorocyclohexyl)-[(4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methanone
CID 117884710
(4,4-difluorocyclohexyl)-[(4S)-4-hydroxy-2-methylpyrrolidin-1-yl]methanone
CID 117884749
2-Ethyl-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]pentan-1-one
CID 134294026
1-(3-Fluoro-4-hydroxypyrrolidin-1-yl)-2-methylnonan-1-one
CID 135200269
1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylnonan-1-one
CID 135280512
1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylnonan-1-one
CID 135280592
1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylpentan-1-one
CID 138583474

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one?
The IUPAC name of 2-ethyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one (CID 146509933) is 2-ethyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one.
What is the SMILES notation for 2-ethyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one?
The canonical SMILES for 2-ethyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one is CCCCC(CC)C(=O)N1C[C@H](O)[C@@H](F)C1.
What is the InChIKey of 2-ethyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one?
The InChIKey is HTCWZNUFFWDPSM-DVRYWGNFSA-N. The full InChI is InChI=1S/C12H22FNO2/c1-3-5-6-9(4-2)12(16)14-7-10(13)11(15)8-14/h9-11,15H,3-8H2,1-2H3/t9?,10-,11-/m0/s1.
What are the key properties of 2-ethyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one?
2-ethyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one has a molecular weight of 231.31 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one is sourced from PubChem (CID 146509933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).