(3S)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]oxolan-2-one

C15H22FN3O2S — CID 129324795

IUPAC(3S)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]oxolan-2-one
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CN(C)[C@H]2CCOC2=O)cs1
InChIInChI=1S/C15H22FN3O2S/c1-10-17-12(9-22-10)7-19-6-11(16)5-13(19)8-18(2)14-3-4-21-15(14)20/h9,11,13-14H,3-8H2,1-2H3/t11-,13-,14-/m0/s1
InChIKeyRUMJBJDVRQUXDK-UBHSHLNASA-N
MW327.43 g/mol
LogP1.61
Rot. Bonds5

About (3S)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]oxolan-2-one

(3S)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]oxolan-2-one (PubChem CID 129324795) has the molecular formula C15H22FN3O2S and a molecular weight of 327.43 g/mol. Its IUPAC name is (3S)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]oxolan-2-one.

Molecular Properties

Compound Name(3S)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]oxolan-2-one
PubChem CID129324795
Molecular FormulaC15H22FN3O2S
Molecular Weight327.43 g/mol
Exact Mass327.14
IUPAC Name(3S)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]oxolan-2-one
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CN(C)[C@H]2CCOC2=O)cs1
InChIInChI=1S/C15H22FN3O2S/c1-10-17-12(9-22-10)7-19-6-11(16)5-13(19)8-18(2)14-3-4-21-15(14)20/h9,11,13-14H,3-8H2,1-2H3/t11-,13-,14-/m0/s1
InChIKeyRUMJBJDVRQUXDK-UBHSHLNASA-N
XLogP1.61
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]oxolan-2-one?
The IUPAC name of (3S)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]oxolan-2-one (CID 129324795) is (3S)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]oxolan-2-one.
What is the SMILES notation for (3S)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]oxolan-2-one?
The canonical SMILES for (3S)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]oxolan-2-one is Cc1nc(CN2C[C@@H](F)C[C@H]2CN(C)[C@H]2CCOC2=O)cs1.
What is the InChIKey of (3S)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]oxolan-2-one?
The InChIKey is RUMJBJDVRQUXDK-UBHSHLNASA-N. The full InChI is InChI=1S/C15H22FN3O2S/c1-10-17-12(9-22-10)7-19-6-11(16)5-13(19)8-18(2)14-3-4-21-15(14)20/h9,11,13-14H,3-8H2,1-2H3/t11-,13-,14-/m0/s1.
What are the key properties of (3S)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]oxolan-2-one?
(3S)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]oxolan-2-one has a molecular weight of 327.43 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]oxolan-2-one is sourced from PubChem (CID 129324795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).