2-[1-(2,2-dimethylpropanoyloxy)ethyl]-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylic acid

C16H29NO7S — CID 175263297

IUPAC2-[1-(2,2-dimethylpropanoyloxy)ethyl]-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylic acid
SMILESCC(OC(=O)C(C)(C)C)C1(CCCOS(C)(=O)=O)CCCN1C(=O)O
InChIInChI=1S/C16H29NO7S/c1-12(24-13(18)15(2,3)4)16(8-6-10-17(16)14(19)20)9-7-11-23-25(5,21)22/h12H,6-11H2,1-5H3,(H,19,20)
InChIKeyZXJVNWULADUAAB-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.23
Rot. Bonds7

About 2-[1-(2,2-dimethylpropanoyloxy)ethyl]-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylic acid

2-[1-(2,2-dimethylpropanoyloxy)ethyl]-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylic acid (PubChem CID 175263297) has the molecular formula C16H29NO7S and a molecular weight of 379.48 g/mol. Its IUPAC name is 2-[1-(2,2-dimethylpropanoyloxy)ethyl]-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2,2-dimethylpropanoyloxy)ethyl]-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylic acid
PubChem CID175263297
Molecular FormulaC16H29NO7S
Molecular Weight379.48 g/mol
Exact Mass379.17
IUPAC Name2-[1-(2,2-dimethylpropanoyloxy)ethyl]-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylic acid
SMILESCC(OC(=O)C(C)(C)C)C1(CCCOS(C)(=O)=O)CCCN1C(=O)O
InChIInChI=1S/C16H29NO7S/c1-12(24-13(18)15(2,3)4)16(8-6-10-17(16)14(19)20)9-7-11-23-25(5,21)22/h12H,6-11H2,1-5H3,(H,19,20)
InChIKeyZXJVNWULADUAAB-UHFFFAOYSA-N
XLogP2.23
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-dimethylpropanoyloxy)ethyl]-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[1-(2,2-dimethylpropanoyloxy)ethyl]-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylic acid (CID 175263297) is 2-[1-(2,2-dimethylpropanoyloxy)ethyl]-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[1-(2,2-dimethylpropanoyloxy)ethyl]-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[1-(2,2-dimethylpropanoyloxy)ethyl]-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylic acid is CC(OC(=O)C(C)(C)C)C1(CCCOS(C)(=O)=O)CCCN1C(=O)O.
What is the InChIKey of 2-[1-(2,2-dimethylpropanoyloxy)ethyl]-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylic acid?
The InChIKey is ZXJVNWULADUAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO7S/c1-12(24-13(18)15(2,3)4)16(8-6-10-17(16)14(19)20)9-7-11-23-25(5,21)22/h12H,6-11H2,1-5H3,(H,19,20).
What are the key properties of 2-[1-(2,2-dimethylpropanoyloxy)ethyl]-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylic acid?
2-[1-(2,2-dimethylpropanoyloxy)ethyl]-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylic acid has a molecular weight of 379.48 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-dimethylpropanoyloxy)ethyl]-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175263297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).