2-[3-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]acetonitrile

C19H17FN2O2 — CID 129352148

IUPAC2-[3-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]acetonitrile
SMILESN#CCc1cccc(C(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C19H17FN2O2/c20-16-6-4-14(5-7-16)18-11-17(23)12-22(18)19(24)15-3-1-2-13(10-15)8-9-21/h1-7,10,17-18,23H,8,11-12H2/t17-,18+/m0/s1
InChIKeyRORSESGVSYWJTQ-ZWKOTPCHSA-N
MW324.36 g/mol
LogP2.84
Rot. Bonds3

About 2-[3-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]acetonitrile

2-[3-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]acetonitrile (PubChem CID 129352148) has the molecular formula C19H17FN2O2 and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-[3-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]acetonitrile
PubChem CID129352148
Molecular FormulaC19H17FN2O2
Molecular Weight324.36 g/mol
Exact Mass324.13
IUPAC Name2-[3-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]acetonitrile
SMILESN#CCc1cccc(C(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C19H17FN2O2/c20-16-6-4-14(5-7-16)18-11-17(23)12-22(18)19(24)15-3-1-2-13(10-15)8-9-21/h1-7,10,17-18,23H,8,11-12H2/t17-,18+/m0/s1
InChIKeyRORSESGVSYWJTQ-ZWKOTPCHSA-N
XLogP2.84
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone
CID 100652807
3-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]benzamide
CID 100671757
[3-fluoro-4-(hydroxymethyl)phenyl]-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129352119
4-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]benzamide
CID 129352211
2H-benzotriazol-5-yl-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 100720804
(3-fluoro-4-methoxyphenyl)-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129352486
3-[[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide
CID 129446978
[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 97332521
[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 100671019
(3-fluorophenyl)-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 125141501
1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 129352286
2-[3-(2-methylpiperidine-1-carbonyl)phenyl]acetonitrile
CID 82179313

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]acetonitrile?
The IUPAC name of 2-[3-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]acetonitrile (CID 129352148) is 2-[3-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]acetonitrile?
The canonical SMILES for 2-[3-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]acetonitrile is N#CCc1cccc(C(=O)N2C[C@@H](O)C[C@@H]2c2ccc(F)cc2)c1.
What is the InChIKey of 2-[3-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]acetonitrile?
The InChIKey is RORSESGVSYWJTQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H17FN2O2/c20-16-6-4-14(5-7-16)18-11-17(23)12-22(18)19(24)15-3-1-2-13(10-15)8-9-21/h1-7,10,17-18,23H,8,11-12H2/t17-,18+/m0/s1.
What are the key properties of 2-[3-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]acetonitrile?
2-[3-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]acetonitrile has a molecular weight of 324.36 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]phenyl]acetonitrile is sourced from PubChem (CID 129352148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).