[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(4-propoxyphenyl)methanone

C19H23N3O3 — CID 135115586

IUPAC[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(4-propoxyphenyl)methanone
SMILESCCCOc1ccc(C(=O)N2C[C@@H](Cc3cnccn3)[C@H](O)C2)cc1
InChIInChI=1S/C19H23N3O3/c1-2-9-25-17-5-3-14(4-6-17)19(24)22-12-15(18(23)13-22)10-16-11-20-7-8-21-16/h3-8,11,15,18,23H,2,9-10,12-13H2,1H3/t15-,18-/m1/s1
InChIKeyKZGLSWAFIJZJCD-CRAIPNDOSA-N
MW341.41 g/mol
LogP1.94
Rot. Bonds6

About [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(4-propoxyphenyl)methanone

[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(4-propoxyphenyl)methanone (PubChem CID 135115586) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(4-propoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(4-propoxyphenyl)methanone
PubChem CID135115586
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(4-propoxyphenyl)methanone
SMILESCCCOc1ccc(C(=O)N2C[C@@H](Cc3cnccn3)[C@H](O)C2)cc1
InChIInChI=1S/C19H23N3O3/c1-2-9-25-17-5-3-14(4-6-17)19(24)22-12-15(18(23)13-22)10-16-11-20-7-8-21-16/h3-8,11,15,18,23H,2,9-10,12-13H2,1H3/t15-,18-/m1/s1
InChIKeyKZGLSWAFIJZJCD-CRAIPNDOSA-N
XLogP1.94
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4-diethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 135117051
(2-ethylpyrimidin-5-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 135118019
[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(4-propoxyphenyl)methanone
CID 135103871
[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-propoxyphenyl)methanone
CID 172668087
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 135096827
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 134709698
2-amino-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 135098549
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 134697461
(5-chlorothiophen-2-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 134700251
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-[2-(methylamino)-3-pyridinyl]methanone
CID 135095745
[(3R,4R)-3-hydroxy-4-[methyl(pyrazin-2-ylmethyl)amino]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 133129004
(1,5-dimethylpyrazol-3-yl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 134700217

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(4-propoxyphenyl)methanone?
The IUPAC name of [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(4-propoxyphenyl)methanone (CID 135115586) is [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(4-propoxyphenyl)methanone.
What is the SMILES notation for [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(4-propoxyphenyl)methanone?
The canonical SMILES for [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(4-propoxyphenyl)methanone is CCCOc1ccc(C(=O)N2C[C@@H](Cc3cnccn3)[C@H](O)C2)cc1.
What is the InChIKey of [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(4-propoxyphenyl)methanone?
The InChIKey is KZGLSWAFIJZJCD-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-2-9-25-17-5-3-14(4-6-17)19(24)22-12-15(18(23)13-22)10-16-11-20-7-8-21-16/h3-8,11,15,18,23H,2,9-10,12-13H2,1H3/t15-,18-/m1/s1.
What are the key properties of [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(4-propoxyphenyl)methanone?
[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(4-propoxyphenyl)methanone has a molecular weight of 341.41 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-(4-propoxyphenyl)methanone is sourced from PubChem (CID 135115586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).