4-hydroxy-1-(1-thiophen-2-ylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid

C13H18N2O4S — CID 63292406

IUPAC4-hydroxy-1-(1-thiophen-2-ylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCC(Cc1cccs1)NC(=O)N1CC(O)CC1C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-8(5-10-3-2-4-20-10)14-13(19)15-7-9(16)6-11(15)12(17)18/h2-4,8-9,11,16H,5-7H2,1H3,(H,14,19)(H,17,18)
InChIKeyHEOGSXZBZBEJRX-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.91
Rot. Bonds4

About 4-hydroxy-1-(1-thiophen-2-ylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid

4-hydroxy-1-(1-thiophen-2-ylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 63292406) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-hydroxy-1-(1-thiophen-2-ylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-(1-thiophen-2-ylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID63292406
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name4-hydroxy-1-(1-thiophen-2-ylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCC(Cc1cccs1)NC(=O)N1CC(O)CC1C(=O)O
InChIInChI=1S/C13H18N2O4S/c1-8(5-10-3-2-4-20-10)14-13(19)15-7-9(16)6-11(15)12(17)18/h2-4,8-9,11,16H,5-7H2,1H3,(H,14,19)(H,17,18)
InChIKeyHEOGSXZBZBEJRX-UHFFFAOYSA-N
XLogP0.91
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-4-hydroxy-1-(1-thiophen-2-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64713053
(2R,4R)-4-hydroxy-1-(1-thiophen-2-ylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 78999392
(2S,4S)-4-hydroxy-1-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64712718
(2S,4R)-4-hydroxy-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylic acid
CID 30118146
(2S,4S)-4-hydroxy-1-(5-methylhexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64714663
(2S,4S)-1-(butan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714443
3-hydroxy-N-(1-thiophen-2-ylpropan-2-yl)piperidine-1-carboxamide
CID 110896289
(2S)-4-hydroxy-1-(4-methylsulfinylbutan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 113493669
4-hydroxy-1-(4-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61198027
4-hydroxy-1-(1-phenylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61188920
(2R,4R)-1-(hexan-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999993
(2S,4S)-1-[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712203

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(1-thiophen-2-ylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-hydroxy-1-(1-thiophen-2-ylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 63292406) is 4-hydroxy-1-(1-thiophen-2-ylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-(1-thiophen-2-ylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-(1-thiophen-2-ylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid is CC(Cc1cccs1)NC(=O)N1CC(O)CC1C(=O)O.
What is the InChIKey of 4-hydroxy-1-(1-thiophen-2-ylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HEOGSXZBZBEJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-8(5-10-3-2-4-20-10)14-13(19)15-7-9(16)6-11(15)12(17)18/h2-4,8-9,11,16H,5-7H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 4-hydroxy-1-(1-thiophen-2-ylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid?
4-hydroxy-1-(1-thiophen-2-ylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(1-thiophen-2-ylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 63292406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).