1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid

C16H17NO4S — CID 122068602

IUPAC1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)Cc2ccc3ccccc3c2)C1
InChIInChI=1S/C16H17NO4S/c18-16(19)15-7-8-17(10-15)22(20,21)11-12-5-6-13-3-1-2-4-14(13)9-12/h1-6,9,15H,7-8,10-11H2,(H,18,19)
InChIKeyZBWPTBFUEPTNRE-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.08
Rot. Bonds4

About 1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid

1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid (PubChem CID 122068602) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid
PubChem CID122068602
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)Cc2ccc3ccccc3c2)C1
InChIInChI=1S/C16H17NO4S/c18-16(19)15-7-8-17(10-15)22(20,21)11-12-5-6-13-3-1-2-4-14(13)9-12/h1-6,9,15H,7-8,10-11H2,(H,18,19)
InChIKeyZBWPTBFUEPTNRE-UHFFFAOYSA-N
XLogP2.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-1-(naphthalen-2-ylmethylsulfonyl)piperidine-3-carboxylic acid
CID 122105974
1-benzylsulfonylpiperidine-3-carboxylic acid
CID 16773365
(3S,4S)-4-methyl-1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 122103877
1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 91671442
1-(4-benzylsulfonylpiperazin-1-yl)-3-naphthalen-2-ylpropan-1-one
CID 52687569
2-methyl-1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine
CID 58733423
1-(2-pyridin-4-ylethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63032884
[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]-phenylmethanone
CID 55529221
(3S)-1-benzylsulfonyl-N'-(cyclopropanecarbonyl)piperidine-3-carbohydrazide
CID 1444999
3-[(3-aminopyrrolidin-1-yl)sulfonylmethyl]benzoic acid
CID 62067855
1-benzylsulfonyl-3-methylpiperidin-4-ol
CID 114501633
1-(2-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030799

Frequently Asked Questions

What is the IUPAC name of 1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid (CID 122068602) is 1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)Cc2ccc3ccccc3c2)C1.
What is the InChIKey of 1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZBWPTBFUEPTNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c18-16(19)15-7-8-17(10-15)22(20,21)11-12-5-6-13-3-1-2-4-14(13)9-12/h1-6,9,15H,7-8,10-11H2,(H,18,19).
What are the key properties of 1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid?
1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 319.38 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalen-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122068602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).