(3-fluorophenyl)-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone

C17H17FN2O2 — CID 97392021

IUPAC(3-fluorophenyl)-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CC[C@H](O)[C@@H]1Cc1ccncc1
InChIInChI=1S/C17H17FN2O2/c18-14-3-1-2-13(11-14)17(22)20-9-6-16(21)15(20)10-12-4-7-19-8-5-12/h1-5,7-8,11,15-16,21H,6,9-10H2/t15-,16-/m0/s1
InChIKeyOOCSBCFQJAJOHW-HOTGVXAUSA-N
MW300.33 g/mol
LogP2.04
Rot. Bonds3

About (3-fluorophenyl)-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone

(3-fluorophenyl)-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 97392021) has the molecular formula C17H17FN2O2 and a molecular weight of 300.33 g/mol. Its IUPAC name is (3-fluorophenyl)-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID97392021
Molecular FormulaC17H17FN2O2
Molecular Weight300.33 g/mol
Exact Mass300.13
IUPAC Name(3-fluorophenyl)-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CC[C@H](O)[C@@H]1Cc1ccncc1
InChIInChI=1S/C17H17FN2O2/c18-14-3-1-2-13(11-14)17(22)20-9-6-16(21)15(20)10-12-4-7-19-8-5-12/h1-5,7-8,11,15-16,21H,6,9-10H2/t15-,16-/m0/s1
InChIKeyOOCSBCFQJAJOHW-HOTGVXAUSA-N
XLogP2.04
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-fluorophenyl)-[(2S,3R)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 97391924
(2S,3S)-N-[(3-fluorophenyl)methyl]-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155832353
1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 155875837
cyclopropyl-[(2S,3R)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 97470356
(3-fluorophenyl)-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 22585654
(3,5-difluorophenyl)-[4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone
CID 110102830
[(2R,3R)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 124786378
1-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 97470784
[(2R,3R)-3-methoxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 124790437
2-(3-fluorophenyl)-1-[(2S,3R)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155831230
[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 97470521
[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(1H-indol-5-yl)methanone
CID 97470101

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone (CID 97392021) is (3-fluorophenyl)-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1cccc(F)c1)N1CC[C@H](O)[C@@H]1Cc1ccncc1.
What is the InChIKey of (3-fluorophenyl)-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is OOCSBCFQJAJOHW-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H17FN2O2/c18-14-3-1-2-13(11-14)17(22)20-9-6-16(21)15(20)10-12-4-7-19-8-5-12/h1-5,7-8,11,15-16,21H,6,9-10H2/t15-,16-/m0/s1.
What are the key properties of (3-fluorophenyl)-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone?
(3-fluorophenyl)-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 300.33 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[(2S,3S)-3-hydroxy-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 97392021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).