[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone

C14H17NO3S — CID 102786923

IUPAC[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
SMILESCC1CCN(C(=O)c2sccc2C#CCO)C1CO
InChIInChI=1S/C14H17NO3S/c1-10-4-6-15(12(10)9-17)14(18)13-11(3-2-7-16)5-8-19-13/h5,8,10,12,16-17H,4,6-7,9H2,1H3
InChIKeyBFUAHLYBJDDHJX-UHFFFAOYSA-N
MW279.36 g/mol
LogP0.93
Rot. Bonds2

About [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone

[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone (PubChem CID 102786923) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
PubChem CID102786923
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
SMILESCC1CCN(C(=O)c2sccc2C#CCO)C1CO
InChIInChI=1S/C14H17NO3S/c1-10-4-6-15(12(10)9-17)14(18)13-11(3-2-7-16)5-8-19-13/h5,8,10,12,16-17H,4,6-7,9H2,1H3
InChIKeyBFUAHLYBJDDHJX-UHFFFAOYSA-N
XLogP0.93
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-ethylazepan-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 104691234
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 102787030
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone
CID 102786992
[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102786921
1-[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide
CID 55240496
(3,4-dimethylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 63797704
3-(3-hydroxyprop-1-ynyl)-N-(2-methylcyclopropyl)thiophene-2-carboxamide
CID 63797837
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 102787042
[4-(cyclopropylmethyl)piperazin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 63797814
(4-ethyl-3-methylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 63797863
(2-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 63797281
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 102787050

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone?
The IUPAC name of [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone (CID 102786923) is [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone.
What is the SMILES notation for [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone?
The canonical SMILES for [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone is CC1CCN(C(=O)c2sccc2C#CCO)C1CO.
What is the InChIKey of [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone?
The InChIKey is BFUAHLYBJDDHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-10-4-6-15(12(10)9-17)14(18)13-11(3-2-7-16)5-8-19-13/h5,8,10,12,16-17H,4,6-7,9H2,1H3.
What are the key properties of [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone?
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone has a molecular weight of 279.36 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone is sourced from PubChem (CID 102786923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).