[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-methoxyphenyl)methanone

C18H20N2O3 — CID 110202770

IUPAC[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1C[C@@H](CO)[C@H](c2ccncc2)C1
InChIInChI=1S/C18H20N2O3/c1-23-17-5-3-2-4-15(17)18(22)20-10-14(12-21)16(11-20)13-6-8-19-9-7-13/h2-9,14,16,21H,10-12H2,1H3/t14-,16-/m0/s1
InChIKeyGEESYQJEHDJKGY-HOCLYGCPSA-N
MW312.37 g/mol
LogP1.94
Rot. Bonds4

About [(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-methoxyphenyl)methanone

[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 110202770) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is [(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-methoxyphenyl)methanone
PubChem CID110202770
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1C[C@@H](CO)[C@H](c2ccncc2)C1
InChIInChI=1S/C18H20N2O3/c1-23-17-5-3-2-4-15(17)18(22)20-10-14(12-21)16(11-20)13-6-8-19-9-7-13/h2-9,14,16,21H,10-12H2,1H3/t14-,16-/m0/s1
InChIKeyGEESYQJEHDJKGY-HOCLYGCPSA-N
XLogP1.94
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methoxyphenyl)-(3-methyl-4-phenylpyrrolidin-1-yl)methanone
CID 110868744
(3,4-dimethylphenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 110202750
(3-chlorophenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 110202749
(1-ethylpyrazol-3-yl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 110202784
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 129367623
[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110798465
(3-ethoxyazetidin-1-yl)-(2-methoxyphenyl)methanone
CID 123539708
(2-methoxyphenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662304
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone
CID 120742441
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride
CID 120743157
(2-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 50999804
(2-methoxyphenyl)-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]methanone
CID 119101597

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-methoxyphenyl)methanone (CID 110202770) is [(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)N1C[C@@H](CO)[C@H](c2ccncc2)C1.
What is the InChIKey of [(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is GEESYQJEHDJKGY-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-23-17-5-3-2-4-15(17)18(22)20-10-14(12-21)16(11-20)13-6-8-19-9-7-13/h2-9,14,16,21H,10-12H2,1H3/t14-,16-/m0/s1.
What are the key properties of [(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-methoxyphenyl)methanone?
[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 312.37 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 110202770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).