4-hydroxy-1-[2-nitroso-3-oxo-3-(thiophen-2-ylmethoxy)propyl]pyrrolidine-2-carboxylic acid

C13H16N2O6S — CID 91448561

IUPAC4-hydroxy-1-[2-nitroso-3-oxo-3-(thiophen-2-ylmethoxy)propyl]pyrrolidine-2-carboxylic acid
SMILESO=NC(CN1CC(O)CC1C(=O)O)C(=O)OCc1cccs1
InChIInChI=1S/C13H16N2O6S/c16-8-4-11(12(17)18)15(5-8)6-10(14-20)13(19)21-7-9-2-1-3-22-9/h1-3,8,10-11,16H,4-7H2,(H,17,18)
InChIKeyNIVKUOPGQBAVAF-UHFFFAOYSA-N
MW328.35 g/mol
LogP0.45
Rot. Bonds7

About 4-hydroxy-1-[2-nitroso-3-oxo-3-(thiophen-2-ylmethoxy)propyl]pyrrolidine-2-carboxylic acid

4-hydroxy-1-[2-nitroso-3-oxo-3-(thiophen-2-ylmethoxy)propyl]pyrrolidine-2-carboxylic acid (PubChem CID 91448561) has the molecular formula C13H16N2O6S and a molecular weight of 328.35 g/mol. Its IUPAC name is 4-hydroxy-1-[2-nitroso-3-oxo-3-(thiophen-2-ylmethoxy)propyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-[2-nitroso-3-oxo-3-(thiophen-2-ylmethoxy)propyl]pyrrolidine-2-carboxylic acid
PubChem CID91448561
Molecular FormulaC13H16N2O6S
Molecular Weight328.35 g/mol
Exact Mass328.07
IUPAC Name4-hydroxy-1-[2-nitroso-3-oxo-3-(thiophen-2-ylmethoxy)propyl]pyrrolidine-2-carboxylic acid
SMILESO=NC(CN1CC(O)CC1C(=O)O)C(=O)OCc1cccs1
InChIInChI=1S/C13H16N2O6S/c16-8-4-11(12(17)18)15(5-8)6-10(14-20)13(19)21-7-9-2-1-3-22-9/h1-3,8,10-11,16H,4-7H2,(H,17,18)
InChIKeyNIVKUOPGQBAVAF-UHFFFAOYSA-N
XLogP0.45
TPSA116.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,4R)-4-hydroxy-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylic acid
CID 30118146
methyl (2S,4S)-4-hydroxy-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
CID 103886932
4-hydroxy-1-(2-hydroxy-2-phenylethyl)pyrrolidine-2-carboxylic acid
CID 14472500
(2S,4S)-1-[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712203
(2S,4S)-4-hydroxy-1-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64712718
4-hydroxy-1-(1-thiophen-2-ylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63292406
3-oxo-3-(thiophen-2-ylmethoxy)-2-(thiophen-2-ylmethyl)propanoic acid
CID 175411942
thiophen-2-ylmethyl 3-aminocyclopentane-1-carboxylate
CID 66031603
4-hydroxy-1-(2-thiophen-3-ylethyl)pyrrolidine-2-carboxylic acid
CID 114351436
thiophen-2-ylmethyl 3-amino-2-hydroxypropanoate
CID 66167892
thiophen-2-ylmethyl 2-amino-2-thiophen-2-ylacetate
CID 115285074
thiophen-2-ylmethyl (2R)-2-amino-3-phenylpropanoate
CID 94230493

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[2-nitroso-3-oxo-3-(thiophen-2-ylmethoxy)propyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-hydroxy-1-[2-nitroso-3-oxo-3-(thiophen-2-ylmethoxy)propyl]pyrrolidine-2-carboxylic acid (CID 91448561) is 4-hydroxy-1-[2-nitroso-3-oxo-3-(thiophen-2-ylmethoxy)propyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-[2-nitroso-3-oxo-3-(thiophen-2-ylmethoxy)propyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-[2-nitroso-3-oxo-3-(thiophen-2-ylmethoxy)propyl]pyrrolidine-2-carboxylic acid is O=NC(CN1CC(O)CC1C(=O)O)C(=O)OCc1cccs1.
What is the InChIKey of 4-hydroxy-1-[2-nitroso-3-oxo-3-(thiophen-2-ylmethoxy)propyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NIVKUOPGQBAVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6S/c16-8-4-11(12(17)18)15(5-8)6-10(14-20)13(19)21-7-9-2-1-3-22-9/h1-3,8,10-11,16H,4-7H2,(H,17,18).
What are the key properties of 4-hydroxy-1-[2-nitroso-3-oxo-3-(thiophen-2-ylmethoxy)propyl]pyrrolidine-2-carboxylic acid?
4-hydroxy-1-[2-nitroso-3-oxo-3-(thiophen-2-ylmethoxy)propyl]pyrrolidine-2-carboxylic acid has a molecular weight of 328.35 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[2-nitroso-3-oxo-3-(thiophen-2-ylmethoxy)propyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 91448561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).