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

C19H37N3O5S — CID 163685318

IUPAC[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;pentanamide;piperazine
SMILESC1CNCCN1.CC1(C)C2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.CCCCC(N)=O
InChIInChI=1S/C10H16O4S.C5H11NO.C4H10N2/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-2-3-4-5(6)7;1-2-6-4-3-5-1/h7H,3-6H2,1-2H3,(H,12,13,14);2-4H2,1H3,(H2,6,7);5-6H,1-4H2/t7?,10-;;/m1../s1
InChIKeyJOJJBASMICQLLU-TXQLSXHESA-N
MW419.59 g/mol
LogP1.11
Rot. Bonds5

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

[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;pentanamide;piperazine (PubChem CID 163685318) has the molecular formula C19H37N3O5S and a molecular weight of 419.59 g/mol. Its IUPAC name is [(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;pentanamide;piperazine.

Molecular Properties

Compound Name[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;pentanamide;piperazine
PubChem CID163685318
Molecular FormulaC19H37N3O5S
Molecular Weight419.59 g/mol
Exact Mass419.25
IUPAC Name[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;pentanamide;piperazine
SMILESC1CNCCN1.CC1(C)C2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.CCCCC(N)=O
InChIInChI=1S/C10H16O4S.C5H11NO.C4H10N2/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-2-3-4-5(6)7;1-2-6-4-3-5-1/h7H,3-6H2,1-2H3,(H,12,13,14);2-4H2,1H3,(H2,6,7);5-6H,1-4H2/t7?,10-;;/m1../s1
InChIKeyJOJJBASMICQLLU-TXQLSXHESA-N
XLogP1.11
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine
CID 12744169
[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;piperazine
CID 12740712
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid
CID 87418219
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;pyrrolidine-2,5-dione
CID 87495462
bis([(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);(2S)-piperazine-2-carboxylic acid
CID 87999646
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;piperazine
CID 25085712
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;N-hydroxyformamide
CID 159737319
benzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 161349813
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethyl(triphenyl)-λ4-sulfane
CID 174661035
2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)acetamide
CID 174448310
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[(2S)-piperidin-2-yl]ethanol
CID 87205898
(7,7-diethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 87760228

Frequently Asked Questions

What is the IUPAC name of [(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;pentanamide;piperazine?
The IUPAC name of [(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;pentanamide;piperazine (CID 163685318) is [(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;pentanamide;piperazine.
What is the SMILES notation for [(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;pentanamide;piperazine?
The canonical SMILES for [(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;pentanamide;piperazine is C1CNCCN1.CC1(C)C2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.CCCCC(N)=O.
What is the InChIKey of [(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;pentanamide;piperazine?
The InChIKey is JOJJBASMICQLLU-TXQLSXHESA-N. The full InChI is InChI=1S/C10H16O4S.C5H11NO.C4H10N2/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;1-2-3-4-5(6)7;1-2-6-4-3-5-1/h7H,3-6H2,1-2H3,(H,12,13,14);2-4H2,1H3,(H2,6,7);5-6H,1-4H2/t7?,10-;;/m1../s1.
What are the key properties of [(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;pentanamide;piperazine?
[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;pentanamide;piperazine has a molecular weight of 419.59 g/mol, XLogP of 1.11, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;pentanamide;piperazine is sourced from PubChem (CID 163685318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).