(2S)-1-[1-(5-chlorothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C12H15ClN2O4S — CID 61470725

IUPAC(2S)-1-[1-(5-chlorothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)N1CC(O)C[C@H]1C(=O)O)c1ccc(Cl)s1
InChIInChI=1S/C12H15ClN2O4S/c1-6(9-2-3-10(13)20-9)14-12(19)15-5-7(16)4-8(15)11(17)18/h2-3,6-8,16H,4-5H2,1H3,(H,14,19)(H,17,18)/t6?,7?,8-/m0/s1
InChIKeyIONFEURFHZPMAN-RRQHEKLDSA-N
MW318.78 g/mol
LogP1.69
Rot. Bonds3

About (2S)-1-[1-(5-chlorothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S)-1-[1-(5-chlorothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 61470725) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is (2S)-1-[1-(5-chlorothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[1-(5-chlorothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID61470725
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC Name(2S)-1-[1-(5-chlorothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)N1CC(O)C[C@H]1C(=O)O)c1ccc(Cl)s1
InChIInChI=1S/C12H15ClN2O4S/c1-6(9-2-3-10(13)20-9)14-12(19)15-5-7(16)4-8(15)11(17)18/h2-3,6-8,16H,4-5H2,1H3,(H,14,19)(H,17,18)/t6?,7?,8-/m0/s1
InChIKeyIONFEURFHZPMAN-RRQHEKLDSA-N
XLogP1.69
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-1-(1-phenylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61188920
(2R,4R)-1-[1-(3-chlorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000432
(2S)-1-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61439623
4-[1-(5-chlorothiophen-2-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783143
(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
(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
4-hydroxy-1-(1-thiophen-2-ylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63292406
1-(but-3-yn-2-ylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114418303
4-hydroxy-1-(4-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61198027
(2S,4S)-4-hydroxy-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 64713050

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-(5-chlorothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[1-(5-chlorothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 61470725) is (2S)-1-[1-(5-chlorothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[1-(5-chlorothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[1-(5-chlorothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CC(NC(=O)N1CC(O)C[C@H]1C(=O)O)c1ccc(Cl)s1.
What is the InChIKey of (2S)-1-[1-(5-chlorothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is IONFEURFHZPMAN-RRQHEKLDSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c1-6(9-2-3-10(13)20-9)14-12(19)15-5-7(16)4-8(15)11(17)18/h2-3,6-8,16H,4-5H2,1H3,(H,14,19)(H,17,18)/t6?,7?,8-/m0/s1.
What are the key properties of (2S)-1-[1-(5-chlorothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S)-1-[1-(5-chlorothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 318.78 g/mol, XLogP of 1.69, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-(5-chlorothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61470725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).