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

C12H15ClN2O4S — CID 61439623

IUPAC(2S)-1-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCN(Cc1ccc(Cl)s1)C(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C12H15ClN2O4S/c1-14(6-8-2-3-10(13)20-8)12(19)15-5-7(16)4-9(15)11(17)18/h2-3,7,9,16H,4-6H2,1H3,(H,17,18)/t7?,9-/m0/s1
InChIKeyBNAXUFPCIAPDJU-NETXQHHPSA-N
MW318.78 g/mol
LogP1.47
Rot. Bonds3

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

(2S)-1-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 61439623) has the molecular formula C12H15ClN2O4S and a molecular weight of 318.78 g/mol. Its IUPAC name is (2S)-1-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID61439623
Molecular FormulaC12H15ClN2O4S
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC Name(2S)-1-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCN(Cc1ccc(Cl)s1)C(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C12H15ClN2O4S/c1-14(6-8-2-3-10(13)20-8)12(19)15-5-7(16)4-9(15)11(17)18/h2-3,7,9,16H,4-6H2,1H3,(H,17,18)/t7?,9-/m0/s1
InChIKeyBNAXUFPCIAPDJU-NETXQHHPSA-N
XLogP1.47
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R)-1-[(4-chlorophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000410
1-[furan-3-ylmethyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61422268
1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61415270
(2S,4R)-1-[(2-fluorophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843043
4-hydroxy-1-[methyl(pyridin-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61203228
4-hydroxy-1-[methyl(2-phenylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 65487736
N-[(5-chlorothiophen-2-yl)methyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-N-methylacetamide
CID 79410702
(2S,4S)-4-hydroxy-1-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64713208
(2S)-1-[1-(5-chlorothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61470725
(2S)-1-[butyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61184805
(2S,4R)-1-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841664
(2R,4R)-1-[butyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999862

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 61439623) is (2S)-1-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CN(Cc1ccc(Cl)s1)C(=O)N1CC(O)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is BNAXUFPCIAPDJU-NETXQHHPSA-N. The full InChI is InChI=1S/C12H15ClN2O4S/c1-14(6-8-2-3-10(13)20-8)12(19)15-5-7(16)4-9(15)11(17)18/h2-3,7,9,16H,4-6H2,1H3,(H,17,18)/t7?,9-/m0/s1.
What are the key properties of (2S)-1-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S)-1-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 318.78 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61439623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).