2-(tert-butylamino)cyclopentane-1-sulfonate

C9H18NO3S- — CID 58003861

IUPAC2-(tert-butylamino)cyclopentane-1-sulfonate
SMILESCC(C)(C)NC1CCCC1S(=O)(=O)[O-]
InChIInChI=1S/C9H19NO3S/c1-9(2,3)10-7-5-4-6-8(7)14(11,12)13/h7-8,10H,4-6H2,1-3H3,(H,11,12,13)/p-1
InChIKeyJYNCNKNSCATOHY-UHFFFAOYSA-M
MW220.31 g/mol
LogP0.84
Rot. Bonds2

About 2-(tert-butylamino)cyclopentane-1-sulfonate

2-(tert-butylamino)cyclopentane-1-sulfonate (PubChem CID 58003861) has the molecular formula C9H18NO3S- and a molecular weight of 220.31 g/mol. Its IUPAC name is 2-(tert-butylamino)cyclopentane-1-sulfonate.

Molecular Properties

Compound Name2-(tert-butylamino)cyclopentane-1-sulfonate
PubChem CID58003861
Molecular FormulaC9H18NO3S-
Molecular Weight220.31 g/mol
Exact Mass220.10
IUPAC Name2-(tert-butylamino)cyclopentane-1-sulfonate
SMILESCC(C)(C)NC1CCCC1S(=O)(=O)[O-]
InChIInChI=1S/C9H19NO3S/c1-9(2,3)10-7-5-4-6-8(7)14(11,12)13/h7-8,10H,4-6H2,1-3H3,(H,11,12,13)/p-1
InChIKeyJYNCNKNSCATOHY-UHFFFAOYSA-M
XLogP0.84
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylpentan-3-yl)-2-methylsulfonylcyclopentan-1-amine
CID 115920343
2-(tert-butylamino)cyclopentane-1-carbaldehyde
CID 88895593
trans-(1S,2S)-2-N-tert-butyl-1-N,1-N-dimethylcyclopentane-1,2-diamine
CID 134429389
(2R)-N-tert-butyl-2-methylcyclobutan-1-amine
CID 161232093
1-[(1S,2S)-2-(tert-butylamino)cyclopentyl]propan-1-one
CID 89084410
cis-(1R,2S)-N-methyl-2-methylsulfonylcyclopentan-1-amine
CID 94586193
2,4-dimethyl-1-[(2-methylsulfonylcyclopentyl)amino]pentan-2-ol
CID 66178968
cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-sulfonic acid
CID 178194612
N-[(1R,2R)-2-(methanesulfonamido)cyclohexyl]methanesulfonamide
CID 11043842
cis-(1R,2S)-2-(2-methylpropyl)cyclohexane-1-sulfonate;cis-(1S,2R)-2-(2-methylpropyl)cyclohexane-1-sulfonate
CID 161163930
cis-(1R,2S)-2-(tert-butylamino)-N-[2-(methylamino)ethyl]cyclopentane-1-carboxamide
CID 138462120
4-tert-butyl-N-(2-methylsulfonylcyclopentyl)aniline
CID 65046952

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)cyclopentane-1-sulfonate?
The IUPAC name of 2-(tert-butylamino)cyclopentane-1-sulfonate (CID 58003861) is 2-(tert-butylamino)cyclopentane-1-sulfonate.
What is the SMILES notation for 2-(tert-butylamino)cyclopentane-1-sulfonate?
The canonical SMILES for 2-(tert-butylamino)cyclopentane-1-sulfonate is CC(C)(C)NC1CCCC1S(=O)(=O)[O-].
What is the InChIKey of 2-(tert-butylamino)cyclopentane-1-sulfonate?
The InChIKey is JYNCNKNSCATOHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19NO3S/c1-9(2,3)10-7-5-4-6-8(7)14(11,12)13/h7-8,10H,4-6H2,1-3H3,(H,11,12,13)/p-1.
What are the key properties of 2-(tert-butylamino)cyclopentane-1-sulfonate?
2-(tert-butylamino)cyclopentane-1-sulfonate has a molecular weight of 220.31 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)cyclopentane-1-sulfonate is sourced from PubChem (CID 58003861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).