1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

C13H18N2O5S — CID 43171338

IUPAC1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1noc(C)c1CSCC(=O)N1CC(O)CC1C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-7-10(8(2)20-14-7)5-21-6-12(17)15-4-9(16)3-11(15)13(18)19/h9,11,16H,3-6H2,1-2H3,(H,18,19)
InChIKeySEMKJUIVWYZKPH-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.57
Rot. Bonds5

About 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 43171338) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID43171338
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1noc(C)c1CSCC(=O)N1CC(O)CC1C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-7-10(8(2)20-14-7)5-21-6-12(17)15-4-9(16)3-11(15)13(18)19/h9,11,16H,3-6H2,1-2H3,(H,18,19)
InChIKeySEMKJUIVWYZKPH-UHFFFAOYSA-N
XLogP0.57
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28778304
2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]azetidin-3-yl]propanoic acid
CID 116681430
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid
CID 2106598
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114680018
2-[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]thiomorpholin-3-yl]acetic acid
CID 119210069
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 60623834
4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-methylpiperazine-2,6-dione
CID 66061341
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 60623823
1-[2-(1-aminoethyl)piperidin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone;hydrochloride
CID 119434415
4-hydroxy-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 43356916
1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxamide
CID 39951683
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone
CID 119634816

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 43171338) is 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is Cc1noc(C)c1CSCC(=O)N1CC(O)CC1C(=O)O.
What is the InChIKey of 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is SEMKJUIVWYZKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-7-10(8(2)20-14-7)5-21-6-12(17)15-4-9(16)3-11(15)13(18)19/h9,11,16H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 314.36 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43171338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).