(2S)-1-naphthalen-2-ylsulfonyl-3-oxopyrrolidine-2-carboxylic acid

C15H13NO5S — CID 70400393

IUPAC(2S)-1-naphthalen-2-ylsulfonyl-3-oxopyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C(=O)CCN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C15H13NO5S/c17-13-7-8-16(14(13)15(18)19)22(20,21)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,14H,7-8H2,(H,18,19)/t14-/m0/s1
InChIKeyIHKHIBSTZWYHRT-AWEZNQCLSA-N
MW319.34 g/mol
LogP1.26
Rot. Bonds3

About (2S)-1-naphthalen-2-ylsulfonyl-3-oxopyrrolidine-2-carboxylic acid

(2S)-1-naphthalen-2-ylsulfonyl-3-oxopyrrolidine-2-carboxylic acid (PubChem CID 70400393) has the molecular formula C15H13NO5S and a molecular weight of 319.34 g/mol. Its IUPAC name is (2S)-1-naphthalen-2-ylsulfonyl-3-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-naphthalen-2-ylsulfonyl-3-oxopyrrolidine-2-carboxylic acid
PubChem CID70400393
Molecular FormulaC15H13NO5S
Molecular Weight319.34 g/mol
Exact Mass319.05
IUPAC Name(2S)-1-naphthalen-2-ylsulfonyl-3-oxopyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C(=O)CCN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C15H13NO5S/c17-13-7-8-16(14(13)15(18)19)22(20,21)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,14H,7-8H2,(H,18,19)/t14-/m0/s1
InChIKeyIHKHIBSTZWYHRT-AWEZNQCLSA-N
XLogP1.26
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-naphthalen-2-ylsulfonyl-1,3-thiazolidine-2-carboxylic acid
CID 799925
(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2434906
6-methoxycarbonyl-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid
CID 69429564
3-naphthalen-2-ylsulfonyl-2-phenyl-1,3-thiazolidine
CID 2848104
2-methyl-1-naphthalen-2-ylsulfonylpiperidine
CID 3745150
1-methylsulfonyl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
CID 126477286
(2S)-N-cyclopropyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 2295117
(2S)-1-naphthalen-2-ylsulfonyl-N,N-di(propan-2-yl)pyrrolidine-2-carboxamide
CID 8779523
1-naphthalen-2-ylsulfonylpyrrolidine
CID 819722
4-cyclopropylidene-1-naphthalen-2-ylsulfonylpiperidine
CID 121187246
N-benzhydryl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 42696103
(2S)-N-benzyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7421735

Frequently Asked Questions

What is the IUPAC name of (2S)-1-naphthalen-2-ylsulfonyl-3-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-naphthalen-2-ylsulfonyl-3-oxopyrrolidine-2-carboxylic acid (CID 70400393) is (2S)-1-naphthalen-2-ylsulfonyl-3-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-naphthalen-2-ylsulfonyl-3-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-naphthalen-2-ylsulfonyl-3-oxopyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C(=O)CCN1S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of (2S)-1-naphthalen-2-ylsulfonyl-3-oxopyrrolidine-2-carboxylic acid?
The InChIKey is IHKHIBSTZWYHRT-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H13NO5S/c17-13-7-8-16(14(13)15(18)19)22(20,21)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,14H,7-8H2,(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-1-naphthalen-2-ylsulfonyl-3-oxopyrrolidine-2-carboxylic acid?
(2S)-1-naphthalen-2-ylsulfonyl-3-oxopyrrolidine-2-carboxylic acid has a molecular weight of 319.34 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-naphthalen-2-ylsulfonyl-3-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70400393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).