bis(azetidine-3-carboxylic acid);sulfuric acid

C8H16N2O8S — CID 175702403

IUPACbis(azetidine-3-carboxylic acid);sulfuric acid
SMILESO=C(O)C1CNC1.O=C(O)C1CNC1.O=S(=O)(O)O
InChIInChI=1S/2C4H7NO2.H2O4S/c2*6-4(7)3-1-5-2-3;1-5(2,3)4/h2*3,5H,1-2H2,(H,6,7);(H2,1,2,3,4)
InChIKeyQBHYKOTVBDYHAY-UHFFFAOYSA-N
MW300.29 g/mol
LogP-2.07
Rot. Bonds2

About bis(azetidine-3-carboxylic acid);sulfuric acid

bis(azetidine-3-carboxylic acid);sulfuric acid (PubChem CID 175702403) has the molecular formula C8H16N2O8S and a molecular weight of 300.29 g/mol. Its IUPAC name is bis(azetidine-3-carboxylic acid);sulfuric acid.

Molecular Properties

Compound Namebis(azetidine-3-carboxylic acid);sulfuric acid
PubChem CID175702403
Molecular FormulaC8H16N2O8S
Molecular Weight300.29 g/mol
Exact Mass300.06
IUPAC Namebis(azetidine-3-carboxylic acid);sulfuric acid
SMILESO=C(O)C1CNC1.O=C(O)C1CNC1.O=S(=O)(O)O
InChIInChI=1S/2C4H7NO2.H2O4S/c2*6-4(7)3-1-5-2-3;1-5(2,3)4/h2*3,5H,1-2H2,(H,6,7);(H2,1,2,3,4)
InChIKeyQBHYKOTVBDYHAY-UHFFFAOYSA-N
XLogP-2.07
TPSA173.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.29
LogP ≤ 5-2.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,4,8,11-tetrazacyclotetradecane-6-carboxylic acid;tetrahydrochloride
CID 172994714
(5S)-5-aminopiperidine-3-carboxylic acid
CID 66697162
(3S,5R)-5-fluoropiperidine-3-carboxylic acid
CID 45090389
azetidine-3-carbonyl azetidine-3-carboxylate
CID 57199777
azetidine-3-carboxylic acid;ethyl azetidine-3-carboxylate;hydrochloride
CID 158193834
azetidine-3-carbonyl chloride
CID 154252527
azetidine-3-carboxylate
CID 19814779
(3S,5S)-5-(azetidin-1-yl)piperidine-3-carboxylic acid
CID 125457412
1-(azetidin-3-yl)piperidine-4-carboxylic acid
CID 146155819
4-methylsulfonylpyrrolidine-3-carboxylic acid
CID 105446919
(3S,5R)-5-phenylpiperidine-3-carboxylic acid
CID 96581531
5-(difluoromethoxy)piperidine-3-carboxylic acid
CID 130804723

Frequently Asked Questions

What is the IUPAC name of bis(azetidine-3-carboxylic acid);sulfuric acid?
The IUPAC name of bis(azetidine-3-carboxylic acid);sulfuric acid (CID 175702403) is bis(azetidine-3-carboxylic acid);sulfuric acid.
What is the SMILES notation for bis(azetidine-3-carboxylic acid);sulfuric acid?
The canonical SMILES for bis(azetidine-3-carboxylic acid);sulfuric acid is O=C(O)C1CNC1.O=C(O)C1CNC1.O=S(=O)(O)O.
What is the InChIKey of bis(azetidine-3-carboxylic acid);sulfuric acid?
The InChIKey is QBHYKOTVBDYHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H7NO2.H2O4S/c2*6-4(7)3-1-5-2-3;1-5(2,3)4/h2*3,5H,1-2H2,(H,6,7);(H2,1,2,3,4).
What are the key properties of bis(azetidine-3-carboxylic acid);sulfuric acid?
bis(azetidine-3-carboxylic acid);sulfuric acid has a molecular weight of 300.29 g/mol, XLogP of -2.07, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(azetidine-3-carboxylic acid);sulfuric acid is sourced from PubChem (CID 175702403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).