3-methyl-1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid

C16H20N2O5S — CID 120529403

IUPAC3-methyl-1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)Sc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C16H20N2O5S/c1-10(2)24-13-5-4-11(18(22)23)8-12(13)14(19)17-7-6-16(3,9-17)15(20)21/h4-5,8,10H,6-7,9H2,1-3H3,(H,20,21)
InChIKeyQKOBCVJAKTYMIB-UHFFFAOYSA-N
MW352.41 g/mol
LogP3.03
Rot. Bonds5

About 3-methyl-1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid

3-methyl-1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 120529403) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is 3-methyl-1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID120529403
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name3-methyl-1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)Sc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C16H20N2O5S/c1-10(2)24-13-5-4-11(18(22)23)8-12(13)14(19)17-7-6-16(3,9-17)15(20)21/h4-5,8,10H,6-7,9H2,1-3H3,(H,20,21)
InChIKeyQKOBCVJAKTYMIB-UHFFFAOYSA-N
XLogP3.03
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.03
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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Related Compounds

1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 120512682
methyl (3S)-3-methyl-1-[2-(2-methylpropylsulfanyl)-5-nitrobenzoyl]pyrrolidine-3-carboxylate
CID 97250314
3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63142915
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-2-phenylsulfanylphenyl)methanone
CID 120806877
3-methyl-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256743
3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145879
3-methyl-1-(3-nitrobenzoyl)piperidine-3-carboxylic acid
CID 63133702
3-methyl-1-[1-(3-nitrophenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256204
1-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146675
(2S)-2-[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]propanoic acid
CID 120526021
(2-amino-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930359
(3R)-1-(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124682211

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid (CID 120529403) is 3-methyl-1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid is CC(C)Sc1ccc([N+](=O)[O-])cc1C(=O)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QKOBCVJAKTYMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-10(2)24-13-5-4-11(18(22)23)8-12(13)14(19)17-7-6-16(3,9-17)15(20)21/h4-5,8,10H,6-7,9H2,1-3H3,(H,20,21).
What are the key properties of 3-methyl-1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 352.41 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).