[(2S,4S)-4-fluoro-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-2-yl]methanamine;dihydrochloride

C9H16Cl2FN3S — CID 130608585

IUPAC[(2S,4S)-4-fluoro-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-2-yl]methanamine;dihydrochloride
SMILESCl.Cl.NC[C@@H]1C[C@H](F)CN1Cc1cscn1
InChIInChI=1S/C9H14FN3S.2ClH/c10-7-1-9(2-11)13(3-7)4-8-5-14-6-12-8;;/h5-7,9H,1-4,11H2;2*1H/t7-,9-;;/m0../s1
InChIKeyFPHDBBMOJLUCJU-VZIDAPDWSA-N
MW288.22 g/mol
LogP1.86
Rot. Bonds3

About [(2S,4S)-4-fluoro-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-2-yl]methanamine;dihydrochloride

[(2S,4S)-4-fluoro-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-2-yl]methanamine;dihydrochloride (PubChem CID 130608585) has the molecular formula C9H16Cl2FN3S and a molecular weight of 288.22 g/mol. Its IUPAC name is [(2S,4S)-4-fluoro-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-2-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[(2S,4S)-4-fluoro-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-2-yl]methanamine;dihydrochloride
PubChem CID130608585
Molecular FormulaC9H16Cl2FN3S
Molecular Weight288.22 g/mol
Exact Mass287.04
IUPAC Name[(2S,4S)-4-fluoro-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-2-yl]methanamine;dihydrochloride
SMILESCl.Cl.NC[C@@H]1C[C@H](F)CN1Cc1cscn1
InChIInChI=1S/C9H14FN3S.2ClH/c10-7-1-9(2-11)13(3-7)4-8-5-14-6-12-8;;/h5-7,9H,1-4,11H2;2*1H/t7-,9-;;/m0../s1
InChIKeyFPHDBBMOJLUCJU-VZIDAPDWSA-N
XLogP1.86
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-fluoro-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-2-yl]methanamine;dihydrochloride?
The IUPAC name of [(2S,4S)-4-fluoro-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-2-yl]methanamine;dihydrochloride (CID 130608585) is [(2S,4S)-4-fluoro-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-2-yl]methanamine;dihydrochloride.
What is the SMILES notation for [(2S,4S)-4-fluoro-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-2-yl]methanamine;dihydrochloride?
The canonical SMILES for [(2S,4S)-4-fluoro-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-2-yl]methanamine;dihydrochloride is Cl.Cl.NC[C@@H]1C[C@H](F)CN1Cc1cscn1.
What is the InChIKey of [(2S,4S)-4-fluoro-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-2-yl]methanamine;dihydrochloride?
The InChIKey is FPHDBBMOJLUCJU-VZIDAPDWSA-N. The full InChI is InChI=1S/C9H14FN3S.2ClH/c10-7-1-9(2-11)13(3-7)4-8-5-14-6-12-8;;/h5-7,9H,1-4,11H2;2*1H/t7-,9-;;/m0../s1.
What are the key properties of [(2S,4S)-4-fluoro-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-2-yl]methanamine;dihydrochloride?
[(2S,4S)-4-fluoro-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-2-yl]methanamine;dihydrochloride has a molecular weight of 288.22 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-fluoro-1-(1,3-thiazol-4-ylmethyl)pyrrolidin-2-yl]methanamine;dihydrochloride is sourced from PubChem (CID 130608585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).