(3S,4S)-4-methyl-1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid

C17H19NO4S — CID 122103877

IUPAC(3S,4S)-4-methyl-1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(S(=O)(=O)Cc2ccc3ccccc3c2)C[C@H]1C(=O)O
InChIInChI=1S/C17H19NO4S/c1-12-9-18(10-16(12)17(19)20)23(21,22)11-13-6-7-14-4-2-3-5-15(14)8-13/h2-8,12,16H,9-11H2,1H3,(H,19,20)/t12-,16-/m1/s1
InChIKeyGIACCNITRUMUAR-MLGOLLRUSA-N
MW333.41 g/mol
LogP2.32
Rot. Bonds4

About (3S,4S)-4-methyl-1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid (PubChem CID 122103877) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid
PubChem CID122103877
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name(3S,4S)-4-methyl-1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(S(=O)(=O)Cc2ccc3ccccc3c2)C[C@H]1C(=O)O
InChIInChI=1S/C17H19NO4S/c1-12-9-18(10-16(12)17(19)20)23(21,22)11-13-6-7-14-4-2-3-5-15(14)8-13/h2-8,12,16H,9-11H2,1H3,(H,19,20)/t12-,16-/m1/s1
InChIKeyGIACCNITRUMUAR-MLGOLLRUSA-N
XLogP2.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid (CID 122103877) is (3S,4S)-4-methyl-1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid is C[C@@H]1CN(S(=O)(=O)Cc2ccc3ccccc3c2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GIACCNITRUMUAR-MLGOLLRUSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-12-9-18(10-16(12)17(19)20)23(21,22)11-13-6-7-14-4-2-3-5-15(14)8-13/h2-8,12,16H,9-11H2,1H3,(H,19,20)/t12-,16-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 333.41 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122103877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).