bis([(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);(2S)-piperazine-2-carboxylic acid

C25H42N2O10S2 — CID 87999646

IUPACbis([(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);(2S)-piperazine-2-carboxylic acid
SMILESCC1(C)C2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.CC1(C)C2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.O=C(O)[C@@H]1CNCCN1
InChIInChI=1S/2C10H16O4S.C5H10N2O2/c2*1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;8-5(9)4-3-6-1-2-7-4/h2*7H,3-6H2,1-2H3,(H,12,13,14);4,6-7H,1-3H2,(H,8,9)/t2*7?,10-;4-/m110/s1
InChIKeyCIDIUNVZQXMGFL-YSENEMGHSA-N
MW594.75 g/mol
LogP1.17
Rot. Bonds5

About bis([(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);(2S)-piperazine-2-carboxylic acid

bis([(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);(2S)-piperazine-2-carboxylic acid (PubChem CID 87999646) has the molecular formula C25H42N2O10S2 and a molecular weight of 594.75 g/mol. Its IUPAC name is bis([(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);(2S)-piperazine-2-carboxylic acid.

Molecular Properties

Compound Namebis([(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);(2S)-piperazine-2-carboxylic acid
PubChem CID87999646
Molecular FormulaC25H42N2O10S2
Molecular Weight594.75 g/mol
Exact Mass594.23
IUPAC Namebis([(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);(2S)-piperazine-2-carboxylic acid
SMILESCC1(C)C2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.CC1(C)C2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.O=C(O)[C@@H]1CNCCN1
InChIInChI=1S/2C10H16O4S.C5H10N2O2/c2*1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;8-5(9)4-3-6-1-2-7-4/h2*7H,3-6H2,1-2H3,(H,12,13,14);4,6-7H,1-3H2,(H,8,9)/t2*7?,10-;4-/m110/s1
InChIKeyCIDIUNVZQXMGFL-YSENEMGHSA-N
XLogP1.17
TPSA204.24 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.75
LogP ≤ 51.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis([(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);(2S)-piperazine-2-carboxylic acid?
The IUPAC name of bis([(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);(2S)-piperazine-2-carboxylic acid (CID 87999646) is bis([(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);(2S)-piperazine-2-carboxylic acid.
What is the SMILES notation for bis([(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);(2S)-piperazine-2-carboxylic acid?
The canonical SMILES for bis([(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);(2S)-piperazine-2-carboxylic acid is CC1(C)C2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.CC1(C)C2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.O=C(O)[C@@H]1CNCCN1.
What is the InChIKey of bis([(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);(2S)-piperazine-2-carboxylic acid?
The InChIKey is CIDIUNVZQXMGFL-YSENEMGHSA-N. The full InChI is InChI=1S/2C10H16O4S.C5H10N2O2/c2*1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;8-5(9)4-3-6-1-2-7-4/h2*7H,3-6H2,1-2H3,(H,12,13,14);4,6-7H,1-3H2,(H,8,9)/t2*7?,10-;4-/m110/s1.
What are the key properties of bis([(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);(2S)-piperazine-2-carboxylic acid?
bis([(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);(2S)-piperazine-2-carboxylic acid has a molecular weight of 594.75 g/mol, XLogP of 1.17, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);(2S)-piperazine-2-carboxylic acid is sourced from PubChem (CID 87999646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).