(4S)-2,2-dimethyl-4-[4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylic acid

C16H25N3O4S — CID 139416595

IUPAC(4S)-2,2-dimethyl-4-[4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylic acid
SMILESCC1(C)C[C@H](CCCCc2cccc(S(N)(=O)=O)n2)CN1C(=O)O
InChIInChI=1S/C16H25N3O4S/c1-16(2)10-12(11-19(16)15(20)21)6-3-4-7-13-8-5-9-14(18-13)24(17,22)23/h5,8-9,12H,3-4,6-7,10-11H2,1-2H3,(H,20,21)(H2,17,22,23)/t12-/m0/s1
InChIKeyJFQOGNLJQSIGQV-LBPRGKRZSA-N
MW355.46 g/mol
LogP2.22
Rot. Bonds6

About (4S)-2,2-dimethyl-4-[4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylic acid

(4S)-2,2-dimethyl-4-[4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylic acid (PubChem CID 139416595) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is (4S)-2,2-dimethyl-4-[4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(4S)-2,2-dimethyl-4-[4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylic acid
PubChem CID139416595
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Name(4S)-2,2-dimethyl-4-[4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylic acid
SMILESCC1(C)C[C@H](CCCCc2cccc(S(N)(=O)=O)n2)CN1C(=O)O
InChIInChI=1S/C16H25N3O4S/c1-16(2)10-12(11-19(16)15(20)21)6-3-4-7-13-8-5-9-14(18-13)24(17,22)23/h5,8-9,12H,3-4,6-7,10-11H2,1-2H3,(H,20,21)(H2,17,22,23)/t12-/m0/s1
InChIKeyJFQOGNLJQSIGQV-LBPRGKRZSA-N
XLogP2.22
TPSA113.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-2,2-dimethyl-4-[4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (4S)-2,2-dimethyl-4-[4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylic acid (CID 139416595) is (4S)-2,2-dimethyl-4-[4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (4S)-2,2-dimethyl-4-[4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (4S)-2,2-dimethyl-4-[4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylic acid is CC1(C)C[C@H](CCCCc2cccc(S(N)(=O)=O)n2)CN1C(=O)O.
What is the InChIKey of (4S)-2,2-dimethyl-4-[4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylic acid?
The InChIKey is JFQOGNLJQSIGQV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-16(2)10-12(11-19(16)15(20)21)6-3-4-7-13-8-5-9-14(18-13)24(17,22)23/h5,8-9,12H,3-4,6-7,10-11H2,1-2H3,(H,20,21)(H2,17,22,23)/t12-/m0/s1.
What are the key properties of (4S)-2,2-dimethyl-4-[4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylic acid?
(4S)-2,2-dimethyl-4-[4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylic acid has a molecular weight of 355.46 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2-dimethyl-4-[4-(6-sulfamoyl-2-pyridinyl)butyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 139416595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).