(2R)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid

C9H18FNO3S — CID 58691997

IUPAC(2R)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C[C@H](F)CNCC1CCCC1
InChIInChI=1S/C9H18FNO3S/c10-9(7-15(12,13)14)6-11-5-8-3-1-2-4-8/h8-9,11H,1-7H2,(H,12,13,14)/t9-/m1/s1
InChIKeyMYPBKECMLBIGQG-SECBINFHSA-N
MW239.31 g/mol
LogP0.99
Rot. Bonds6

About (2R)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid

(2R)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid (PubChem CID 58691997) has the molecular formula C9H18FNO3S and a molecular weight of 239.31 g/mol. Its IUPAC name is (2R)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name(2R)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid
PubChem CID58691997
Molecular FormulaC9H18FNO3S
Molecular Weight239.31 g/mol
Exact Mass239.10
IUPAC Name(2R)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C[C@H](F)CNCC1CCCC1
InChIInChI=1S/C9H18FNO3S/c10-9(7-15(12,13)14)6-11-5-8-3-1-2-4-8/h8-9,11H,1-7H2,(H,12,13,14)/t9-/m1/s1
InChIKeyMYPBKECMLBIGQG-SECBINFHSA-N
XLogP0.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 50.99
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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Related Compounds

Ethanethiol, 2-(4-cyclopentylbutyl)amino-, hydrogen sulfate (ester)
CID 210384
2-[(Cyclohexylmethyl)amino]ethanesulfonic Acid
CID 66553101
2-((2-Ethylhexyl)amino)ethanesulphonic acid
CID 3023955
3-(Cyclopentylmethylamino)-2,2-difluoropropane-1-sulfinic acid
CID 58691837
(2R)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid
CID 58691850
(2R)-3-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid
CID 58691855
(2S)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid
CID 58691867
3-(Cyclopentylmethylamino)-1,1-difluoropropane-1-sulfinic acid
CID 58691918
(2S)-3-(cyclohexylmethylamino)-2-fluoropropane-1-sulfonic acid
CID 58691926
3-(Cyclopentylmethylamino)-2-fluoropropane-1-sulfinic acid
CID 58691929
(2R)-3-(cyclohexylmethylamino)-2-fluoropropane-1-sulfinic acid
CID 58691932
3-(Cyclopentylmethylamino)-2,2-difluoropropane-1-sulfonic acid
CID 58691938

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid?
The IUPAC name of (2R)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid (CID 58691997) is (2R)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid.
What is the SMILES notation for (2R)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid?
The canonical SMILES for (2R)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid is O=S(=O)(O)C[C@H](F)CNCC1CCCC1.
What is the InChIKey of (2R)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid?
The InChIKey is MYPBKECMLBIGQG-SECBINFHSA-N. The full InChI is InChI=1S/C9H18FNO3S/c10-9(7-15(12,13)14)6-11-5-8-3-1-2-4-8/h8-9,11H,1-7H2,(H,12,13,14)/t9-/m1/s1.
What are the key properties of (2R)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid?
(2R)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid has a molecular weight of 239.31 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(cyclopentylmethylamino)-2-fluoropropane-1-sulfonic acid is sourced from PubChem (CID 58691997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).