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

C9H17NO5S — CID 64714253

IUPAC(2S,4S)-4-hydroxy-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)CS(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C9H17NO5S/c1-6(2)5-16(14,15)10-4-7(11)3-8(10)9(12)13/h6-8,11H,3-5H2,1-2H3,(H,12,13)/t7-,8-/m0/s1
InChIKeyGDUGSFJOLHTHJK-YUMQZZPRSA-N
MW251.30 g/mol
LogP-0.51
Rot. Bonds4

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

(2S,4S)-4-hydroxy-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid (PubChem CID 64714253) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid
PubChem CID64714253
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name(2S,4S)-4-hydroxy-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)CS(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C9H17NO5S/c1-6(2)5-16(14,15)10-4-7(11)3-8(10)9(12)13/h6-8,11H,3-5H2,1-2H3,(H,12,13)/t7-,8-/m0/s1
InChIKeyGDUGSFJOLHTHJK-YUMQZZPRSA-N
XLogP-0.51
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(cyclopropylmethylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64987540
(2S,4S)-4-hydroxy-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid
CID 64712340
(2R,4R)-1-(2-ethoxy-2-oxoethyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999845
(2S)-1-(3-ethoxy-3-oxopropyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 61459284
1-(ethylsulfamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114805196
(2S)-1-(dipropylsulfamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61143709
1-(2-methylpropylsulfonyl)-5-oxopiperazine-2-carboxylic acid
CID 107435503
(2S,4R)-4-hydroxy-1-(propan-2-yloxycarbonylsulfamoyl)pyrrolidine-2-carboxylic acid
CID 104929145
(2R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000977
(2S,4S)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713528
3-methyl-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid
CID 104937349
(2R,4R)-4-hydroxy-1-(2-pyridin-4-ylethylsulfonyl)pyrrolidine-2-carboxylic acid
CID 79000827

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid (CID 64714253) is (2S,4S)-4-hydroxy-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid is CC(C)CS(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-hydroxy-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is GDUGSFJOLHTHJK-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-6(2)5-16(14,15)10-4-7(11)3-8(10)9(12)13/h6-8,11H,3-5H2,1-2H3,(H,12,13)/t7-,8-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 251.30 g/mol, XLogP of -0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64714253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).