4-[[(1R,5S)-3-ethyl-3-bicyclo[3.3.1]nonanyl]amino]butane-2-sulfonic acid

C15H29NO3S — CID 89069332

IUPAC4-[[(1R,5S)-3-ethyl-3-bicyclo[3.3.1]nonanyl]amino]butane-2-sulfonic acid
SMILESCCC1(NCCC(C)S(=O)(=O)O)C[C@@H]2CCC[C@@H](C2)C1
InChIInChI=1S/C15H29NO3S/c1-3-15(16-8-7-12(2)20(17,18)19)10-13-5-4-6-14(9-13)11-15/h12-14,16H,3-11H2,1-2H3,(H,17,18,19)/t12?,13-,14+,15?
InChIKeyZDFSMRPVHLNBCL-HFDVOGEKSA-N
MW303.47 g/mol
LogP2.99
Rot. Bonds6

About 4-[[(1R,5S)-3-ethyl-3-bicyclo[3.3.1]nonanyl]amino]butane-2-sulfonic acid

4-[[(1R,5S)-3-ethyl-3-bicyclo[3.3.1]nonanyl]amino]butane-2-sulfonic acid (PubChem CID 89069332) has the molecular formula C15H29NO3S and a molecular weight of 303.47 g/mol. Its IUPAC name is 4-[[(1R,5S)-3-ethyl-3-bicyclo[3.3.1]nonanyl]amino]butane-2-sulfonic acid.

Molecular Properties

Compound Name4-[[(1R,5S)-3-ethyl-3-bicyclo[3.3.1]nonanyl]amino]butane-2-sulfonic acid
PubChem CID89069332
Molecular FormulaC15H29NO3S
Molecular Weight303.47 g/mol
Exact Mass303.19
IUPAC Name4-[[(1R,5S)-3-ethyl-3-bicyclo[3.3.1]nonanyl]amino]butane-2-sulfonic acid
SMILESCCC1(NCCC(C)S(=O)(=O)O)C[C@@H]2CCC[C@@H](C2)C1
InChIInChI=1S/C15H29NO3S/c1-3-15(16-8-7-12(2)20(17,18)19)10-13-5-4-6-14(9-13)11-15/h12-14,16H,3-11H2,1-2H3,(H,17,18,19)/t12?,13-,14+,15?
InChIKeyZDFSMRPVHLNBCL-HFDVOGEKSA-N
XLogP2.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[[(1R,5S)-3-ethyl-3-bicyclo[3.3.1]nonanyl]amino]butane-2-sulfonic acid?
The IUPAC name of 4-[[(1R,5S)-3-ethyl-3-bicyclo[3.3.1]nonanyl]amino]butane-2-sulfonic acid (CID 89069332) is 4-[[(1R,5S)-3-ethyl-3-bicyclo[3.3.1]nonanyl]amino]butane-2-sulfonic acid.
What is the SMILES notation for 4-[[(1R,5S)-3-ethyl-3-bicyclo[3.3.1]nonanyl]amino]butane-2-sulfonic acid?
The canonical SMILES for 4-[[(1R,5S)-3-ethyl-3-bicyclo[3.3.1]nonanyl]amino]butane-2-sulfonic acid is CCC1(NCCC(C)S(=O)(=O)O)C[C@@H]2CCC[C@@H](C2)C1.
What is the InChIKey of 4-[[(1R,5S)-3-ethyl-3-bicyclo[3.3.1]nonanyl]amino]butane-2-sulfonic acid?
The InChIKey is ZDFSMRPVHLNBCL-HFDVOGEKSA-N. The full InChI is InChI=1S/C15H29NO3S/c1-3-15(16-8-7-12(2)20(17,18)19)10-13-5-4-6-14(9-13)11-15/h12-14,16H,3-11H2,1-2H3,(H,17,18,19)/t12?,13-,14+,15?.
What are the key properties of 4-[[(1R,5S)-3-ethyl-3-bicyclo[3.3.1]nonanyl]amino]butane-2-sulfonic acid?
4-[[(1R,5S)-3-ethyl-3-bicyclo[3.3.1]nonanyl]amino]butane-2-sulfonic acid has a molecular weight of 303.47 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,5S)-3-ethyl-3-bicyclo[3.3.1]nonanyl]amino]butane-2-sulfonic acid is sourced from PubChem (CID 89069332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).