(2-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone

C17H22FNO3 — CID 129349780

IUPAC(2-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCC[C@@H]2[C@H]2COCC[C@@H]2O)c1F
InChIInChI=1S/C17H22FNO3/c1-11-4-2-5-12(16(11)18)17(21)19-8-3-6-14(19)13-10-22-9-7-15(13)20/h2,4-5,13-15,20H,3,6-10H2,1H3/t13-,14-,15+/m1/s1
InChIKeyYKXFELHYAQIBTH-KFWWJZLASA-N
MW307.36 g/mol
LogP2.14
Rot. Bonds2

About (2-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone

(2-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 129349780) has the molecular formula C17H22FNO3 and a molecular weight of 307.36 g/mol. Its IUPAC name is (2-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
PubChem CID129349780
Molecular FormulaC17H22FNO3
Molecular Weight307.36 g/mol
Exact Mass307.16
IUPAC Name(2-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCC[C@@H]2[C@H]2COCC[C@@H]2O)c1F
InChIInChI=1S/C17H22FNO3/c1-11-4-2-5-12(16(11)18)17(21)19-8-3-6-14(19)13-10-22-9-7-15(13)20/h2,4-5,13-15,20H,3,6-10H2,1H3/t13-,14-,15+/m1/s1
InChIKeyYKXFELHYAQIBTH-KFWWJZLASA-N
XLogP2.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,3-dimethylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129349773
(2-fluoro-3-methylphenyl)-[3-(2-hydroxycyclopentyl)morpholin-4-yl]methanone
CID 128987900
(4-fluoronaphthalen-1-yl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129447181
(4-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129447494
(2-fluoro-3-methylphenyl)-(2-pyrrolidin-2-ylpyrrolidin-1-yl)methanone
CID 81477265
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2-fluoro-3-methylphenyl)methanone
CID 102679421
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-fluoro-3-methylphenyl)methanone
CID 80711637
[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 129349776
[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 128965133
[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 129491176
(4-chlorophenyl)-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129447461
3-(2,3-difluorophenyl)-1-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one
CID 129349673

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (2-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone (CID 129349780) is (2-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone is Cc1cccc(C(=O)N2CCC[C@@H]2[C@H]2COCC[C@@H]2O)c1F.
What is the InChIKey of (2-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone?
The InChIKey is YKXFELHYAQIBTH-KFWWJZLASA-N. The full InChI is InChI=1S/C17H22FNO3/c1-11-4-2-5-12(16(11)18)17(21)19-8-3-6-14(19)13-10-22-9-7-15(13)20/h2,4-5,13-15,20H,3,6-10H2,1H3/t13-,14-,15+/m1/s1.
What are the key properties of (2-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone?
(2-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 307.36 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 129349780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).