(3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

C17H20FN3O2 — CID 135096566

IUPAC(3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(CCOc2ccc(F)cc2)C[C@H]1Cc1cnccn1
InChIInChI=1S/C17H20FN3O2/c18-14-1-3-16(4-2-14)23-8-7-21-11-13(17(22)12-21)9-15-10-19-5-6-20-15/h1-6,10,13,17,22H,7-9,11-12H2/t13-,17-/m1/s1
InChIKeyMQGPFZGUUGZLOU-CXAGYDPISA-N
MW317.36 g/mol
LogP1.53
Rot. Bonds6

About (3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 135096566) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is (3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
PubChem CID135096566
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name(3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(CCOc2ccc(F)cc2)C[C@H]1Cc1cnccn1
InChIInChI=1S/C17H20FN3O2/c18-14-1-3-16(4-2-14)23-8-7-21-11-13(17(22)12-21)9-15-10-19-5-6-20-15/h1-6,10,13,17,22H,7-9,11-12H2/t13-,17-/m1/s1
InChIKeyMQGPFZGUUGZLOU-CXAGYDPISA-N
XLogP1.53
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134706124
2-[(3R,4S)-1-[2-(4-fluorophenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]acetic acid
CID 155503784
2-[4-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 134710392
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(4-propoxyphenyl)methanone
CID 135115586
(3S,4R)-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134706673
(3S,4R)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135113538
(3S,4R)-4-(pyrazin-2-ylmethyl)-1-(quinolin-4-ylmethyl)pyrrolidin-3-ol
CID 155501090
(3S,4R)-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135092164
(3S,4R)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135091600
(3S,4R)-1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 135110363
(2R,6R)-4-[2-(4-fluorophenoxy)ethyl]-2,6-dimethylmorpholine
CID 888238
(3S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134697893

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (CID 135096566) is (3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is O[C@@H]1CN(CCOc2ccc(F)cc2)C[C@H]1Cc1cnccn1.
What is the InChIKey of (3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is MQGPFZGUUGZLOU-CXAGYDPISA-N. The full InChI is InChI=1S/C17H20FN3O2/c18-14-1-3-16(4-2-14)23-8-7-21-11-13(17(22)12-21)9-15-10-19-5-6-20-15/h1-6,10,13,17,22H,7-9,11-12H2/t13-,17-/m1/s1.
What are the key properties of (3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 317.36 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 135096566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).