(2S,4R)-1-[(5-ethylthiophen-2-yl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C13H18N2O4S — CID 106005542

IUPAC(2S,4R)-1-[(5-ethylthiophen-2-yl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCc1ccc(CNC(=O)N2C[C@H](O)C[C@H]2C(=O)O)s1
InChIInChI=1S/C13H18N2O4S/c1-2-9-3-4-10(20-9)6-14-13(19)15-7-8(16)5-11(15)12(17)18/h3-4,8,11,16H,2,5-7H2,1H3,(H,14,19)(H,17,18)/t8-,11+/m1/s1
InChIKeyRZAQBYMIKUGLPC-KCJUWKMLSA-N
MW298.36 g/mol
LogP1.04
Rot. Bonds4

About (2S,4R)-1-[(5-ethylthiophen-2-yl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(5-ethylthiophen-2-yl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 106005542) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (2S,4R)-1-[(5-ethylthiophen-2-yl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(5-ethylthiophen-2-yl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID106005542
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(2S,4R)-1-[(5-ethylthiophen-2-yl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCc1ccc(CNC(=O)N2C[C@H](O)C[C@H]2C(=O)O)s1
InChIInChI=1S/C13H18N2O4S/c1-2-9-3-4-10(20-9)6-14-13(19)15-7-8(16)5-11(15)12(17)18/h3-4,8,11,16H,2,5-7H2,1H3,(H,14,19)(H,17,18)/t8-,11+/m1/s1
InChIKeyRZAQBYMIKUGLPC-KCJUWKMLSA-N
XLogP1.04
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 ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-4-hydroxy-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 63842711
(2S,4R)-1-[(2-ethylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64693701
(2S,4S)-1-[(2-ethylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712406
(2S,4R)-1-(5-ethylthiophene-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857292
(2R,4R)-1-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79005050
1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azepane-2-carboxylic acid
CID 106005540
1-[(5-ethylthiophen-2-yl)methylcarbamoyl]azetidine-3-carboxylic acid
CID 106005643
(2R,4R)-1-[(5-ethyl-1,3-oxazol-2-yl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 106374163
3-[(5-ethylthiophen-2-yl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 106005669
1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 103994688
(2R,4R)-4-hydroxy-1-[(6-methyl-2-pyridinyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78999350
(2S)-4-hydroxy-1-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 114128690

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(5-ethylthiophen-2-yl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(5-ethylthiophen-2-yl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 106005542) is (2S,4R)-1-[(5-ethylthiophen-2-yl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(5-ethylthiophen-2-yl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(5-ethylthiophen-2-yl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CCc1ccc(CNC(=O)N2C[C@H](O)C[C@H]2C(=O)O)s1.
What is the InChIKey of (2S,4R)-1-[(5-ethylthiophen-2-yl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is RZAQBYMIKUGLPC-KCJUWKMLSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-2-9-3-4-10(20-9)6-14-13(19)15-7-8(16)5-11(15)12(17)18/h3-4,8,11,16H,2,5-7H2,1H3,(H,14,19)(H,17,18)/t8-,11+/m1/s1.
What are the key properties of (2S,4R)-1-[(5-ethylthiophen-2-yl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(5-ethylthiophen-2-yl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(5-ethylthiophen-2-yl)methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106005542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).