[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone

C15H21FN2O3 — CID 81288888

IUPAC[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CC(O)CC2CN(C)C)ccc1F
InChIInChI=1S/C15H21FN2O3/c1-17(2)8-11-7-12(19)9-18(11)15(20)10-4-5-13(16)14(6-10)21-3/h4-6,11-12,19H,7-9H2,1-3H3
InChIKeyCAJUZRYKBUBVGR-UHFFFAOYSA-N
MW296.34 g/mol
LogP0.97
Rot. Bonds4

About [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone

[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone (PubChem CID 81288888) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
PubChem CID81288888
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CC(O)CC2CN(C)C)ccc1F
InChIInChI=1S/C15H21FN2O3/c1-17(2)8-11-7-12(19)9-18(11)15(20)10-4-5-13(16)14(6-10)21-3/h4-6,11-12,19H,7-9H2,1-3H3
InChIKeyCAJUZRYKBUBVGR-UHFFFAOYSA-N
XLogP0.97
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 66053338
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 66052386
1,3-benzodioxol-5-yl-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 66052960
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(3-hydroxyphenyl)methanone
CID 66054865
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(2-fluoro-5-sulfanylphenyl)methanone
CID 107031692
(4-fluoro-3-methoxyphenyl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128982637
(4-bromo-3-chlorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 81295352
(5-bromo-2-fluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 66056634
(2-chloro-4-pyridinyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 66056211
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(3-sulfanylphenyl)methanone
CID 107031700
(2-amino-6-methoxyphenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 81395422
(4-fluoro-3-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 81002014

Frequently Asked Questions

What is the IUPAC name of [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone?
The IUPAC name of [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone (CID 81288888) is [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone.
What is the SMILES notation for [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone?
The canonical SMILES for [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone is COc1cc(C(=O)N2CC(O)CC2CN(C)C)ccc1F.
What is the InChIKey of [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone?
The InChIKey is CAJUZRYKBUBVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-17(2)8-11-7-12(19)9-18(11)15(20)10-4-5-13(16)14(6-10)21-3/h4-6,11-12,19H,7-9H2,1-3H3.
What are the key properties of [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone?
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone has a molecular weight of 296.34 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone is sourced from PubChem (CID 81288888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).