(2S,4S)-4-hydroxy-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid

C11H18N2O4S — CID 80586456

IUPAC(2S,4S)-4-hydroxy-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)NCC1CCCS1
InChIInChI=1S/C11H18N2O4S/c14-7-4-9(10(15)16)13(6-7)11(17)12-5-8-2-1-3-18-8/h7-9,14H,1-6H2,(H,12,17)(H,15,16)/t7-,8?,9-/m0/s1
InChIKeyCYAUNCDMUCIUMD-SMOXQLQSSA-N
MW274.34 g/mol
LogP0.11
Rot. Bonds3

About (2S,4S)-4-hydroxy-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 80586456) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID80586456
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name(2S,4S)-4-hydroxy-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)NCC1CCCS1
InChIInChI=1S/C11H18N2O4S/c14-7-4-9(10(15)16)13(6-7)11(17)12-5-8-2-1-3-18-8/h7-9,14H,1-6H2,(H,12,17)(H,15,16)/t7-,8?,9-/m0/s1
InChIKeyCYAUNCDMUCIUMD-SMOXQLQSSA-N
XLogP0.11
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-1-(cyclopentylmethylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713739
(2R,4R)-4-hydroxy-1-[(2-methylcyclopropyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 104860996
4-hydroxy-1-[(2-methylcyclopropyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 103995936
(2S,4S)-4-hydroxy-1-[(2-methylcyclopropyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 104861012
(2S,4R)-1-[(4-ethylcyclohexyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843058
(2R,4R)-4-hydroxy-1-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 79350873
4-hydroxy-1-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 79350874
2-methyl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 80586452
(2S,4S)-4-hydroxy-1-[(1-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64714121
2-(thiolan-2-ylmethylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890515
(2S)-1-[2-(carbamoylamino)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 83112729
(2R,4R)-1-(2-cyclopentylethylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000176

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 80586456) is (2S,4S)-4-hydroxy-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)CN1C(=O)NCC1CCCS1.
What is the InChIKey of (2S,4S)-4-hydroxy-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is CYAUNCDMUCIUMD-SMOXQLQSSA-N. The full InChI is InChI=1S/C11H18N2O4S/c14-7-4-9(10(15)16)13(6-7)11(17)12-5-8-2-1-3-18-8/h7-9,14H,1-6H2,(H,12,17)(H,15,16)/t7-,8?,9-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 274.34 g/mol, XLogP of 0.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 80586456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).