(2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid

C12H14N2O6S — CID 26598161

IUPAC(2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(N2CCC[C@H]2C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O6S/c1-21(19,20)8-4-5-9(11(7-8)14(17)18)13-6-2-3-10(13)12(15)16/h4-5,7,10H,2-3,6H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyCVQBYXIPWRZGJO-JTQLQIEISA-N
MW314.32 g/mol
LogP1.05
Rot. Bonds4

About (2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid

(2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 26598161) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is (2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid
PubChem CID26598161
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name(2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(N2CCC[C@H]2C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O6S/c1-21(19,20)8-4-5-9(11(7-8)14(17)18)13-6-2-3-10(13)12(15)16/h4-5,7,10H,2-3,6H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyCVQBYXIPWRZGJO-JTQLQIEISA-N
XLogP1.05
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

1-(4-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 19624574
(2R)-1-(2-methyl-4-methylsulfonylphenyl)piperidine-2-carboxylic acid
CID 26597598
N-methyl-1-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine
CID 115316991
(2R)-1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid
CID 122051881
(2R)-1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid
CID 120965117
3-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-2-yl]propan-1-ol
CID 163219842
(2S)-1-(4-methylsulfonyl-2-nitrophenyl)-2-[(1S)-1-phenylpropyl]pyrrolidine
CID 95764746
1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane
CID 133286645
1-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]ethanol
CID 133397852
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621
1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113315902
1-(3-nitro-4-pyridinyl)pyrrolidine-2-carboxylic acid
CID 43114072

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid (CID 26598161) is (2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid is CS(=O)(=O)c1ccc(N2CCC[C@H]2C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is CVQBYXIPWRZGJO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-21(19,20)8-4-5-9(11(7-8)14(17)18)13-6-2-3-10(13)12(15)16/h4-5,7,10H,2-3,6H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 314.32 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 26598161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).