1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone

C17H22FNO3 — CID 95598403

IUPAC1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
SMILESO=C(COC[C@@H]1CCCO1)N1CC[C@H](c2cccc(F)c2)C1
InChIInChI=1S/C17H22FNO3/c18-15-4-1-3-13(9-15)14-6-7-19(10-14)17(20)12-21-11-16-5-2-8-22-16/h1,3-4,9,14,16H,2,5-8,10-12H2/t14-,16-/m0/s1
InChIKeyNRGGAYVVAIRUAG-HOCLYGCPSA-N
MW307.36 g/mol
LogP2.34
Rot. Bonds5

About 1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone

1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone (PubChem CID 95598403) has the molecular formula C17H22FNO3 and a molecular weight of 307.36 g/mol. Its IUPAC name is 1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
PubChem CID95598403
Molecular FormulaC17H22FNO3
Molecular Weight307.36 g/mol
Exact Mass307.16
IUPAC Name1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
SMILESO=C(COC[C@@H]1CCCO1)N1CC[C@H](c2cccc(F)c2)C1
InChIInChI=1S/C17H22FNO3/c18-15-4-1-3-13(9-15)14-6-7-19(10-14)17(20)12-21-11-16-5-2-8-22-16/h1,3-4,9,14,16H,2,5-8,10-12H2/t14-,16-/m0/s1
InChIKeyNRGGAYVVAIRUAG-HOCLYGCPSA-N
XLogP2.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
CID 95598407
2-(oxolan-2-ylmethoxy)-1-[4-(2-phenylethyl)piperidin-1-yl]ethanone
CID 70718982
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone
CID 95267941
(2S)-1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol
CID 124740644
1-[4-[5-(2-aminopyrimidin-5-yl)-2-pyridinyl]piperidin-1-yl]-2-(oxolan-2-ylmethoxy)ethanone
CID 110263919
bis((3-fluorophenyl)methanol);(2S)-2-[(3-fluorophenyl)methoxymethyl]oxolane
CID 142540594
2-[(3-fluorophenyl)methoxymethyl]oxolane
CID 91656930
2-(oxan-2-ylmethoxy)-1-(4-phenylmethoxypiperidin-1-yl)ethanone
CID 70729669
1-[3-(2-chlorophenoxy)azetidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone
CID 124588553
1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone
CID 95290908
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
CID 95882648
1-[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]ethanone
CID 95779059

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone?
The IUPAC name of 1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone (CID 95598403) is 1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone.
What is the SMILES notation for 1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone?
The canonical SMILES for 1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone is O=C(COC[C@@H]1CCCO1)N1CC[C@H](c2cccc(F)c2)C1.
What is the InChIKey of 1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone?
The InChIKey is NRGGAYVVAIRUAG-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H22FNO3/c18-15-4-1-3-13(9-15)14-6-7-19(10-14)17(20)12-21-11-16-5-2-8-22-16/h1,3-4,9,14,16H,2,5-8,10-12H2/t14-,16-/m0/s1.
What are the key properties of 1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone?
1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone has a molecular weight of 307.36 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone is sourced from PubChem (CID 95598403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).