1-[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine

C11H18FN3S — CID 119030874

IUPAC1-[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
SMILESCNC[C@@H]1C[C@H](F)CN1Cc1scnc1C
InChIInChI=1S/C11H18FN3S/c1-8-11(16-7-14-8)6-15-5-9(12)3-10(15)4-13-2/h7,9-10,13H,3-6H2,1-2H3/t9-,10-/m0/s1
InChIKeyBRAOFWDNFJKUMG-UWVGGRQHSA-N
MW243.35 g/mol
LogP1.58
Rot. Bonds4

About 1-[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine

1-[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine (PubChem CID 119030874) has the molecular formula C11H18FN3S and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
PubChem CID119030874
Molecular FormulaC11H18FN3S
Molecular Weight243.35 g/mol
Exact Mass243.12
IUPAC Name1-[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
SMILESCNC[C@@H]1C[C@H](F)CN1Cc1scnc1C
InChIInChI=1S/C11H18FN3S/c1-8-11(16-7-14-8)6-15-5-9(12)3-10(15)4-13-2/h7,9-10,13H,3-6H2,1-2H3/t9-,10-/m0/s1
InChIKeyBRAOFWDNFJKUMG-UWVGGRQHSA-N
XLogP1.58
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine (CID 119030874) is 1-[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine is CNC[C@@H]1C[C@H](F)CN1Cc1scnc1C.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine?
The InChIKey is BRAOFWDNFJKUMG-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H18FN3S/c1-8-11(16-7-14-8)6-15-5-9(12)3-10(15)4-13-2/h7,9-10,13H,3-6H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine?
1-[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine has a molecular weight of 243.35 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 119030874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).