[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(2-fluoro-5-sulfanylphenyl)methanone

C14H19FN2O2S — CID 107031692

IUPAC[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(2-fluoro-5-sulfanylphenyl)methanone
SMILESCN(C)CC1CC(O)CN1C(=O)c1cc(S)ccc1F
InChIInChI=1S/C14H19FN2O2S/c1-16(2)7-9-5-10(18)8-17(9)14(19)12-6-11(20)3-4-13(12)15/h3-4,6,9-10,18,20H,5,7-8H2,1-2H3
InChIKeyHHZWCOCQJIACPJ-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.25
Rot. Bonds3

About [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(2-fluoro-5-sulfanylphenyl)methanone

[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(2-fluoro-5-sulfanylphenyl)methanone (PubChem CID 107031692) has the molecular formula C14H19FN2O2S and a molecular weight of 298.38 g/mol. Its IUPAC name is [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(2-fluoro-5-sulfanylphenyl)methanone.

Molecular Properties

Compound Name[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(2-fluoro-5-sulfanylphenyl)methanone
PubChem CID107031692
Molecular FormulaC14H19FN2O2S
Molecular Weight298.38 g/mol
Exact Mass298.12
IUPAC Name[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(2-fluoro-5-sulfanylphenyl)methanone
SMILESCN(C)CC1CC(O)CN1C(=O)c1cc(S)ccc1F
InChIInChI=1S/C14H19FN2O2S/c1-16(2)7-9-5-10(18)8-17(9)14(19)12-6-11(20)3-4-13(12)15/h3-4,6,9-10,18,20H,5,7-8H2,1-2H3
InChIKeyHHZWCOCQJIACPJ-UHFFFAOYSA-N
XLogP1.25
TPSA43.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(5-bromo-2-fluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 66056634
(4-chloro-2,5-difluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 82771776
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(3-sulfanylphenyl)methanone
CID 107031700
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 66053923
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 81288888
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 66054860
(5-bromo-2-methylphenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 66056446
(2-amino-3-fluoro-4-pyridinyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 105386757
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 66053338
(4-bromo-2-chlorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 66051419
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

Frequently Asked Questions

What is the IUPAC name of [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(2-fluoro-5-sulfanylphenyl)methanone?
The IUPAC name of [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(2-fluoro-5-sulfanylphenyl)methanone (CID 107031692) is [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(2-fluoro-5-sulfanylphenyl)methanone.
What is the SMILES notation for [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(2-fluoro-5-sulfanylphenyl)methanone?
The canonical SMILES for [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(2-fluoro-5-sulfanylphenyl)methanone is CN(C)CC1CC(O)CN1C(=O)c1cc(S)ccc1F.
What is the InChIKey of [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(2-fluoro-5-sulfanylphenyl)methanone?
The InChIKey is HHZWCOCQJIACPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2S/c1-16(2)7-9-5-10(18)8-17(9)14(19)12-6-11(20)3-4-13(12)15/h3-4,6,9-10,18,20H,5,7-8H2,1-2H3.
What are the key properties of [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(2-fluoro-5-sulfanylphenyl)methanone?
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(2-fluoro-5-sulfanylphenyl)methanone has a molecular weight of 298.38 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(2-fluoro-5-sulfanylphenyl)methanone is sourced from PubChem (CID 107031692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).