methyl (2S,4R)-4-hydroxy-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylate

C9H15NO4S — CID 166176594

IUPACmethyl (2S,4R)-4-hydroxy-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CSC
InChIInChI=1S/C9H15NO4S/c1-14-9(13)7-3-6(11)4-10(7)8(12)5-15-2/h6-7,11H,3-5H2,1-2H3/t6-,7+/m1/s1
InChIKeyYWQTVKBPYYTHGX-RQJHMYQMSA-N
MW233.29 g/mol
LogP-0.52
Rot. Bonds3

About methyl (2S,4R)-4-hydroxy-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylate

methyl (2S,4R)-4-hydroxy-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylate (PubChem CID 166176594) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is methyl (2S,4R)-4-hydroxy-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-hydroxy-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylate
PubChem CID166176594
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Namemethyl (2S,4R)-4-hydroxy-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CSC
InChIInChI=1S/C9H15NO4S/c1-14-9(13)7-3-6(11)4-10(7)8(12)5-15-2/h6-7,11H,3-5H2,1-2H3/t6-,7+/m1/s1
InChIKeyYWQTVKBPYYTHGX-RQJHMYQMSA-N
XLogP-0.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Oxaceprol
CID 65784
(2S)-4,4-dimethoxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 12821148
(2R,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 667435
(2S,4S)-4-methoxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 12849464
(2S,4R)-4-methoxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 12849465
(2S,4R)-4-hydroxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 13208339
(2S,4S)-4-hydroxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 13208340
(2S,4R)-methyl 1-acetyl-4-hydroxypyrrolidine-2-carboxylate
CID 14104451
1-Acetyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 538341
(2S)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 2729005
(2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 735936
(S)-1-(3-mercapto-2-methyl-1-oxopropyl)-4,4-dimethoxy-L-proline
CID 12821147

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-hydroxy-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-hydroxy-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylate (CID 166176594) is methyl (2S,4R)-4-hydroxy-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-hydroxy-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-hydroxy-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CSC.
What is the InChIKey of methyl (2S,4R)-4-hydroxy-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylate?
The InChIKey is YWQTVKBPYYTHGX-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-14-9(13)7-3-6(11)4-10(7)8(12)5-15-2/h6-7,11H,3-5H2,1-2H3/t6-,7+/m1/s1.
What are the key properties of methyl (2S,4R)-4-hydroxy-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-hydroxy-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylate has a molecular weight of 233.29 g/mol, XLogP of -0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-hydroxy-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 166176594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).