4-(tert-butylamino)piperidine-1-sulfinate

C9H19N2O2S- — CID 130426474

IUPAC4-(tert-butylamino)piperidine-1-sulfinate
SMILESCC(C)(C)NC1CCN(S(=O)[O-])CC1
InChIInChI=1S/C9H20N2O2S/c1-9(2,3)10-8-4-6-11(7-5-8)14(12)13/h8,10H,4-7H2,1-3H3,(H,12,13)/p-1
InChIKeyBGOJWTHBHDZRTP-UHFFFAOYSA-M
MW219.33 g/mol
LogP0.63
Rot. Bonds2

About 4-(tert-butylamino)piperidine-1-sulfinate

4-(tert-butylamino)piperidine-1-sulfinate (PubChem CID 130426474) has the molecular formula C9H19N2O2S- and a molecular weight of 219.33 g/mol. Its IUPAC name is 4-(tert-butylamino)piperidine-1-sulfinate.

Molecular Properties

Compound Name4-(tert-butylamino)piperidine-1-sulfinate
PubChem CID130426474
Molecular FormulaC9H19N2O2S-
Molecular Weight219.33 g/mol
Exact Mass219.12
IUPAC Name4-(tert-butylamino)piperidine-1-sulfinate
SMILESCC(C)(C)NC1CCN(S(=O)[O-])CC1
InChIInChI=1S/C9H20N2O2S/c1-9(2,3)10-8-4-6-11(7-5-8)14(12)13/h8,10H,4-7H2,1-3H3,(H,12,13)/p-1
InChIKeyBGOJWTHBHDZRTP-UHFFFAOYSA-M
XLogP0.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)piperidine-1-sulfinate?
The IUPAC name of 4-(tert-butylamino)piperidine-1-sulfinate (CID 130426474) is 4-(tert-butylamino)piperidine-1-sulfinate.
What is the SMILES notation for 4-(tert-butylamino)piperidine-1-sulfinate?
The canonical SMILES for 4-(tert-butylamino)piperidine-1-sulfinate is CC(C)(C)NC1CCN(S(=O)[O-])CC1.
What is the InChIKey of 4-(tert-butylamino)piperidine-1-sulfinate?
The InChIKey is BGOJWTHBHDZRTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20N2O2S/c1-9(2,3)10-8-4-6-11(7-5-8)14(12)13/h8,10H,4-7H2,1-3H3,(H,12,13)/p-1.
What are the key properties of 4-(tert-butylamino)piperidine-1-sulfinate?
4-(tert-butylamino)piperidine-1-sulfinate has a molecular weight of 219.33 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)piperidine-1-sulfinate is sourced from PubChem (CID 130426474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).