methyl 1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate

C16H17NO4S — CID 650864

IUPACmethyl 1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C16H17NO4S/c1-21-16(18)15-7-4-10-17(15)22(19,20)14-9-8-12-5-2-3-6-13(12)11-14/h2-3,5-6,8-9,11,15H,4,7,10H2,1H3
InChIKeyDPFCYDDFRCUWGW-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.17
Rot. Bonds3

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

methyl 1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate (PubChem CID 650864) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is methyl 1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
PubChem CID650864
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Namemethyl 1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C16H17NO4S/c1-21-16(18)15-7-4-10-17(15)22(19,20)14-9-8-12-5-2-3-6-13(12)11-14/h2-3,5-6,8-9,11,15H,4,7,10H2,1H3
InChIKeyDPFCYDDFRCUWGW-UHFFFAOYSA-N
XLogP2.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 391527
CID 391527
CID 3785564
CID 3785564
CID 44569012
CID 44569012
CID 44569038
CID 44569038
CID 3677107
CID 3677107
CID 4963841
CID 4963841
CID 649141
CID 649141
CID 2769968
CID 2769968
CID 22760751
CID 22760751
CID 617150
CID 617150
CID 614168
CID 614168
CID 6542883
CID 6542883

Frequently Asked Questions

What is the IUPAC name of methyl 1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate (CID 650864) is methyl 1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate is COC(=O)C1CCCN1S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of methyl 1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is DPFCYDDFRCUWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-21-16(18)15-7-4-10-17(15)22(19,20)14-9-8-12-5-2-3-6-13(12)11-14/h2-3,5-6,8-9,11,15H,4,7,10H2,1H3.
What are the key properties of methyl 1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate?
methyl 1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 319.38 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 650864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).