(3S)-4,4-dimethyl-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid

C13H16N2O6S — CID 139190921

IUPAC(3S)-4,4-dimethyl-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCC1(C)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@H]1C(=O)O
InChIInChI=1S/C13H16N2O6S/c1-13(2)8-14(7-9(13)12(16)17)22(20,21)11-6-4-3-5-10(11)15(18)19/h3-6,9H,7-8H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyDUCLDWGCKYTKKC-VIFPVBQESA-N
MW328.35 g/mol
LogP1.33
Rot. Bonds4

About (3S)-4,4-dimethyl-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid

(3S)-4,4-dimethyl-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 139190921) has the molecular formula C13H16N2O6S and a molecular weight of 328.35 g/mol. Its IUPAC name is (3S)-4,4-dimethyl-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4,4-dimethyl-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID139190921
Molecular FormulaC13H16N2O6S
Molecular Weight328.35 g/mol
Exact Mass328.07
IUPAC Name(3S)-4,4-dimethyl-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCC1(C)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@H]1C(=O)O
InChIInChI=1S/C13H16N2O6S/c1-13(2)8-14(7-9(13)12(16)17)22(20,21)11-6-4-3-5-10(11)15(18)19/h3-6,9H,7-8H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyDUCLDWGCKYTKKC-VIFPVBQESA-N
XLogP1.33
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,4-dimethyl-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-4,4-dimethyl-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid (CID 139190921) is (3S)-4,4-dimethyl-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-4,4-dimethyl-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-4,4-dimethyl-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid is CC1(C)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@H]1C(=O)O.
What is the InChIKey of (3S)-4,4-dimethyl-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is DUCLDWGCKYTKKC-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16N2O6S/c1-13(2)8-14(7-9(13)12(16)17)22(20,21)11-6-4-3-5-10(11)15(18)19/h3-6,9H,7-8H2,1-2H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (3S)-4,4-dimethyl-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid?
(3S)-4,4-dimethyl-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 328.35 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4-dimethyl-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 139190921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).