2-(2-cyclopropylsulfanyl-5-nitrophenyl)-3-ethoxycarbonylpyrrolidine-1-carboxylic acid

C17H20N2O6S — CID 68506068

IUPAC2-(2-cyclopropylsulfanyl-5-nitrophenyl)-3-ethoxycarbonylpyrrolidine-1-carboxylic acid
SMILESCCOC(=O)C1CCN(C(=O)O)C1c1cc([N+](=O)[O-])ccc1SC1CC1
InChIInChI=1S/C17H20N2O6S/c1-2-25-16(20)12-7-8-18(17(21)22)15(12)13-9-10(19(23)24)3-6-14(13)26-11-4-5-11/h3,6,9,11-12,15H,2,4-5,7-8H2,1H3,(H,21,22)
InChIKeyZHGXEECZQMONQO-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.45
Rot. Bonds6

About 2-(2-cyclopropylsulfanyl-5-nitrophenyl)-3-ethoxycarbonylpyrrolidine-1-carboxylic acid

2-(2-cyclopropylsulfanyl-5-nitrophenyl)-3-ethoxycarbonylpyrrolidine-1-carboxylic acid (PubChem CID 68506068) has the molecular formula C17H20N2O6S and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-(2-cyclopropylsulfanyl-5-nitrophenyl)-3-ethoxycarbonylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-cyclopropylsulfanyl-5-nitrophenyl)-3-ethoxycarbonylpyrrolidine-1-carboxylic acid
PubChem CID68506068
Molecular FormulaC17H20N2O6S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC Name2-(2-cyclopropylsulfanyl-5-nitrophenyl)-3-ethoxycarbonylpyrrolidine-1-carboxylic acid
SMILESCCOC(=O)C1CCN(C(=O)O)C1c1cc([N+](=O)[O-])ccc1SC1CC1
InChIInChI=1S/C17H20N2O6S/c1-2-25-16(20)12-7-8-18(17(21)22)15(12)13-9-10(19(23)24)3-6-14(13)26-11-4-5-11/h3,6,9,11-12,15H,2,4-5,7-8H2,1H3,(H,21,22)
InChIKeyZHGXEECZQMONQO-UHFFFAOYSA-N
XLogP3.45
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.45
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropylsulfanyl-5-nitrophenyl)-3-ethoxycarbonylpyrrolidine-1-carboxylic acid?
The IUPAC name of 2-(2-cyclopropylsulfanyl-5-nitrophenyl)-3-ethoxycarbonylpyrrolidine-1-carboxylic acid (CID 68506068) is 2-(2-cyclopropylsulfanyl-5-nitrophenyl)-3-ethoxycarbonylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-(2-cyclopropylsulfanyl-5-nitrophenyl)-3-ethoxycarbonylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-(2-cyclopropylsulfanyl-5-nitrophenyl)-3-ethoxycarbonylpyrrolidine-1-carboxylic acid is CCOC(=O)C1CCN(C(=O)O)C1c1cc([N+](=O)[O-])ccc1SC1CC1.
What is the InChIKey of 2-(2-cyclopropylsulfanyl-5-nitrophenyl)-3-ethoxycarbonylpyrrolidine-1-carboxylic acid?
The InChIKey is ZHGXEECZQMONQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6S/c1-2-25-16(20)12-7-8-18(17(21)22)15(12)13-9-10(19(23)24)3-6-14(13)26-11-4-5-11/h3,6,9,11-12,15H,2,4-5,7-8H2,1H3,(H,21,22).
What are the key properties of 2-(2-cyclopropylsulfanyl-5-nitrophenyl)-3-ethoxycarbonylpyrrolidine-1-carboxylic acid?
2-(2-cyclopropylsulfanyl-5-nitrophenyl)-3-ethoxycarbonylpyrrolidine-1-carboxylic acid has a molecular weight of 380.42 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropylsulfanyl-5-nitrophenyl)-3-ethoxycarbonylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68506068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).