(2S,4R)-4-hydroxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid

C12H16N2O4S — CID 63842711

IUPAC(2S,4R)-4-hydroxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(CNC(=O)N2C[C@H](O)C[C@H]2C(=O)O)s1
InChIInChI=1S/C12H16N2O4S/c1-7-2-3-9(19-7)5-13-12(18)14-6-8(15)4-10(14)11(16)17/h2-3,8,10,15H,4-6H2,1H3,(H,13,18)(H,16,17)/t8-,10+/m1/s1
InChIKeyDAUSXGWMIFNLAE-SCZZXKLOSA-N
MW284.34 g/mol
LogP0.79
Rot. Bonds3

About (2S,4R)-4-hydroxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-hydroxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 63842711) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID63842711
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name(2S,4R)-4-hydroxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(CNC(=O)N2C[C@H](O)C[C@H]2C(=O)O)s1
InChIInChI=1S/C12H16N2O4S/c1-7-2-3-9(19-7)5-13-12(18)14-6-8(15)4-10(14)11(16)17/h2-3,8,10,15H,4-6H2,1H3,(H,13,18)(H,16,17)/t8-,10+/m1/s1
InChIKeyDAUSXGWMIFNLAE-SCZZXKLOSA-N
XLogP0.79
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-[(5-ethylthiophen-2-yl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 106005542
4-methoxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 62057072
(2R,4R)-1-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79005050
(2R)-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922682
(2S)-4-hydroxy-1-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 114128690
(2S)-4-hydroxy-1-[(2-methylphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61203885
(2R,4R)-4-hydroxy-1-[(6-methyl-2-pyridinyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78999350
4-hydroxy-1-[(5-methylpyrazin-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 62846490
(2S,4S)-1-[(2-ethylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712406
(2S,4R)-1-[(2-ethylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64693701
1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 103994688
(2S,4R)-4-hydroxy-1-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 63842548

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-hydroxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 63842711) is (2S,4R)-4-hydroxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid is Cc1ccc(CNC(=O)N2C[C@H](O)C[C@H]2C(=O)O)s1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DAUSXGWMIFNLAE-SCZZXKLOSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-7-2-3-9(19-7)5-13-12(18)14-6-8(15)4-10(14)11(16)17/h2-3,8,10,15H,4-6H2,1H3,(H,13,18)(H,16,17)/t8-,10+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-hydroxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of 0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 63842711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).