methyl 4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate

C16H17NO5S — CID 4963841

IUPACmethyl 4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C16H17NO5S/c1-22-16(19)15-9-13(18)10-17(15)23(20,21)14-7-6-11-4-2-3-5-12(11)8-14/h2-8,13,15,18H,9-10H2,1H3
InChIKeyBLIDANQMSARENI-UHFFFAOYSA-N
MW335.38 g/mol
LogP1.14
Rot. Bonds3

About methyl 4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate

methyl 4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate (PubChem CID 4963841) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is methyl 4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
PubChem CID4963841
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Namemethyl 4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C16H17NO5S/c1-22-16(19)15-9-13(18)10-17(15)23(20,21)14-7-6-11-4-2-3-5-12(11)8-14/h2-8,13,15,18H,9-10H2,1H3
InChIKeyBLIDANQMSARENI-UHFFFAOYSA-N
XLogP1.14
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate (CID 4963841) is methyl 4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of methyl 4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is BLIDANQMSARENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-22-16(19)15-9-13(18)10-17(15)23(20,21)14-7-6-11-4-2-3-5-12(11)8-14/h2-8,13,15,18H,9-10H2,1H3.
What are the key properties of methyl 4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate?
methyl 4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 335.38 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 4963841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).