methyl 5-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]thiophene-2-carboxylate

C19H19FN2O4S — CID 110215178

IUPACmethyl 5-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2C3CCC2CC(O)(c2cccnc2F)C3)s1
InChIInChI=1S/C19H19FN2O4S/c1-26-18(24)15-7-6-14(27-15)17(23)22-11-4-5-12(22)10-19(25,9-11)13-3-2-8-21-16(13)20/h2-3,6-8,11-12,25H,4-5,9-10H2,1H3
InChIKeyTXQBEDAWPICURB-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.72
Rot. Bonds3

About methyl 5-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]thiophene-2-carboxylate

methyl 5-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]thiophene-2-carboxylate (PubChem CID 110215178) has the molecular formula C19H19FN2O4S and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 5-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]thiophene-2-carboxylate
PubChem CID110215178
Molecular FormulaC19H19FN2O4S
Molecular Weight390.44 g/mol
Exact Mass390.10
IUPAC Namemethyl 5-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2C3CCC2CC(O)(c2cccnc2F)C3)s1
InChIInChI=1S/C19H19FN2O4S/c1-26-18(24)15-7-6-14(27-15)17(23)22-11-4-5-12(22)10-19(25,9-11)13-3-2-8-21-16(13)20/h2-3,6-8,11-12,25H,4-5,9-10H2,1H3
InChIKeyTXQBEDAWPICURB-UHFFFAOYSA-N
XLogP2.72
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 5-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]thiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3-Hydroxy-3-pyridin-3-yl-8-aza-bicyclo[3.2.1]oct-8-yl)-thiophen-2-yl-methanone
CID 649299
[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 127021893
5-(6-Fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid
CID 58869698
Methyl 5-(6-fluoro-3-pyridinyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylate
CID 58869788
4-[(2S)-2-[(5-fluorothiophene-2-carbonyl)amino]-2-(6-methoxy-3-pyridinyl)ethyl]piperidine-1-carboxylic acid
CID 156151874
4-[2-[(5-Fluorothiophene-2-carbonyl)amino]-2-(6-methoxy-3-pyridinyl)ethyl]piperidine-1-carboxylic acid
CID 156151876
4-(2-Fluoropyridin-3-yl)-1-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]piperidin-4-ol
CID 95800993
[5-(4-Fluorophenyl)-4-methylthiophen-2-yl]-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone
CID 121560472
1-[(5-Fluoro-3-pyridinyl)carbonyl]-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-2'-carboxylic acid
CID 145929845
1-(3-Fluoro-4-pyridinyl)-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-2'-carboxylic acid
CID 145938347
(4-Hydroxy-4-pyridin-2-ylpiperidin-1-yl)-(5-pyrrolidin-2-ylthiophen-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 154885011
[3-(Pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155825180

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]thiophene-2-carboxylate (CID 110215178) is methyl 5-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]thiophene-2-carboxylate is COC(=O)c1ccc(C(=O)N2C3CCC2CC(O)(c2cccnc2F)C3)s1.
What is the InChIKey of methyl 5-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]thiophene-2-carboxylate?
The InChIKey is TXQBEDAWPICURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O4S/c1-26-18(24)15-7-6-14(27-15)17(23)22-11-4-5-12(22)10-19(25,9-11)13-3-2-8-21-16(13)20/h2-3,6-8,11-12,25H,4-5,9-10H2,1H3.
What are the key properties of methyl 5-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]thiophene-2-carboxylate?
methyl 5-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]thiophene-2-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]thiophene-2-carboxylate is sourced from PubChem (CID 110215178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).