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

C15H29NO3S — CID 89301416

IUPAC4-[1-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]ethylamino]butane-2-sulfonic acid
SMILESCC(NCCC(C)S(=O)(=O)O)C1C[C@H]2CCC[C@@H](C1)C2
InChIInChI=1S/C15H29NO3S/c1-11(20(17,18)19)6-7-16-12(2)15-9-13-4-3-5-14(8-13)10-15/h11-16H,3-10H2,1-2H3,(H,17,18,19)/t11?,12?,13-,14+,15?
InChIKeyJTSANOLELPYISF-QRFUTXMCSA-N
MW303.47 g/mol
LogP2.85
Rot. Bonds6

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

4-[1-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]ethylamino]butane-2-sulfonic acid (PubChem CID 89301416) has the molecular formula C15H29NO3S and a molecular weight of 303.47 g/mol. Its IUPAC name is 4-[1-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]ethylamino]butane-2-sulfonic acid.

Molecular Properties

Compound Name4-[1-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]ethylamino]butane-2-sulfonic acid
PubChem CID89301416
Molecular FormulaC15H29NO3S
Molecular Weight303.47 g/mol
Exact Mass303.19
IUPAC Name4-[1-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]ethylamino]butane-2-sulfonic acid
SMILESCC(NCCC(C)S(=O)(=O)O)C1C[C@H]2CCC[C@@H](C1)C2
InChIInChI=1S/C15H29NO3S/c1-11(20(17,18)19)6-7-16-12(2)15-9-13-4-3-5-14(8-13)10-15/h11-16H,3-10H2,1-2H3,(H,17,18,19)/t11?,12?,13-,14+,15?
InChIKeyJTSANOLELPYISF-QRFUTXMCSA-N
XLogP2.85
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 ≤ 52.85
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-[1-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]ethylamino]butane-2-sulfonic acid?
The IUPAC name of 4-[1-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]ethylamino]butane-2-sulfonic acid (CID 89301416) is 4-[1-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]ethylamino]butane-2-sulfonic acid.
What is the SMILES notation for 4-[1-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]ethylamino]butane-2-sulfonic acid?
The canonical SMILES for 4-[1-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]ethylamino]butane-2-sulfonic acid is CC(NCCC(C)S(=O)(=O)O)C1C[C@H]2CCC[C@@H](C1)C2.
What is the InChIKey of 4-[1-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]ethylamino]butane-2-sulfonic acid?
The InChIKey is JTSANOLELPYISF-QRFUTXMCSA-N. The full InChI is InChI=1S/C15H29NO3S/c1-11(20(17,18)19)6-7-16-12(2)15-9-13-4-3-5-14(8-13)10-15/h11-16H,3-10H2,1-2H3,(H,17,18,19)/t11?,12?,13-,14+,15?.
What are the key properties of 4-[1-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]ethylamino]butane-2-sulfonic acid?
4-[1-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]ethylamino]butane-2-sulfonic acid has a molecular weight of 303.47 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]ethylamino]butane-2-sulfonic acid is sourced from PubChem (CID 89301416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).