N-[(3S,5S)-5-(hydroxymethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide

C13H20N2O3S — CID 71687119

IUPACN-[(3S,5S)-5-(hydroxymethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@H]1C[C@@H](CO)N(Cc2cccs2)C1
InChIInChI=1S/C13H20N2O3S/c1-18-9-13(17)14-10-5-11(8-16)15(6-10)7-12-3-2-4-19-12/h2-4,10-11,16H,5-9H2,1H3,(H,14,17)/t10-,11-/m0/s1
InChIKeyUEXKHNLPPQSVCH-QWRGUYRKSA-N
MW284.38 g/mol
LogP0.45
Rot. Bonds6

About N-[(3S,5S)-5-(hydroxymethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide

N-[(3S,5S)-5-(hydroxymethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide (PubChem CID 71687119) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is N-[(3S,5S)-5-(hydroxymethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(3S,5S)-5-(hydroxymethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide
PubChem CID71687119
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC NameN-[(3S,5S)-5-(hydroxymethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@H]1C[C@@H](CO)N(Cc2cccs2)C1
InChIInChI=1S/C13H20N2O3S/c1-18-9-13(17)14-10-5-11(8-16)15(6-10)7-12-3-2-4-19-12/h2-4,10-11,16H,5-9H2,1H3,(H,14,17)/t10-,11-/m0/s1
InChIKeyUEXKHNLPPQSVCH-QWRGUYRKSA-N
XLogP0.45
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,5S)-5-(hydroxymethyl)-1-(3-thienylmethyl)tetrahydro-1H-pyrrol-3-yl]-2-methoxyacetamide
CID 71687099
N-(oxolan-2-ylmethyl)-N'-(thiophen-2-ylmethyl)oxamide
CID 2931908
2-{[N-(S)-1-(hydroxymethyl)propylcarbamoylcarbonylamino]methyl}thiophene
CID 51470307
N-{(3S,5S)-5-(hydroxymethyl)-1-[(5-methyl-2-thienyl)methyl]tetrahydro-1H-pyrrol-3-yl}-2-methoxyacetamide
CID 71687101
N-{(3S,5S)-5-(hydroxymethyl)-1-[(3-methyl-2-thienyl)methyl]tetrahydro-1H-pyrrol-3-yl}-2-methoxyacetamide
CID 71687108
(4S)-N-ethyl-4-(glycoloylamino)-1-{2-oxo-2-[(2-thienylmethyl)amino]ethyl}-L-prolinamide
CID 72883403
N-[[(2R,3S,4R)-3-hydroxy-4-(thiophen-2-ylmethylamino)oxolan-2-yl]methyl]acetamide
CID 86769001
N-[4-(Hydroxymethyl)-1-[(5-methylthiophen-2-YL)methyl]piperidin-3-YL]-2-methoxyacetamide
CID 124066341
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 86990243
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-hydroxy-4-methylsulfanylbutanamide
CID 128994084
(2S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-hydroxy-4-methylsulfanylbutanamide
CID 129352664
(2R)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-hydroxy-4-methylsulfanylbutanamide
CID 129506948

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-5-(hydroxymethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide?
The IUPAC name of N-[(3S,5S)-5-(hydroxymethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide (CID 71687119) is N-[(3S,5S)-5-(hydroxymethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(3S,5S)-5-(hydroxymethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(3S,5S)-5-(hydroxymethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide is COCC(=O)N[C@H]1C[C@@H](CO)N(Cc2cccs2)C1.
What is the InChIKey of N-[(3S,5S)-5-(hydroxymethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide?
The InChIKey is UEXKHNLPPQSVCH-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-18-9-13(17)14-10-5-11(8-16)15(6-10)7-12-3-2-4-19-12/h2-4,10-11,16H,5-9H2,1H3,(H,14,17)/t10-,11-/m0/s1.
What are the key properties of N-[(3S,5S)-5-(hydroxymethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide?
N-[(3S,5S)-5-(hydroxymethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide has a molecular weight of 284.38 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-5-(hydroxymethyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-2-methoxyacetamide is sourced from PubChem (CID 71687119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).