(3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methoxy-N-methylbutanamide

C16H26FN3O2S — CID 129324108

IUPAC(3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methoxy-N-methylbutanamide
SMILESCO[C@H](C)CC(=O)N(C)C[C@@H]1C[C@H](F)CN1Cc1csc(C)n1
InChIInChI=1S/C16H26FN3O2S/c1-11(22-4)5-16(21)19(3)9-15-6-13(17)7-20(15)8-14-10-23-12(2)18-14/h10-11,13,15H,5-9H2,1-4H3/t11-,13+,15+/m1/s1
InChIKeyIXZZAJPLHCKPOE-ZLDLUXBVSA-N
MW343.47 g/mol
LogP2.25
Rot. Bonds7

About (3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methoxy-N-methylbutanamide

(3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methoxy-N-methylbutanamide (PubChem CID 129324108) has the molecular formula C16H26FN3O2S and a molecular weight of 343.47 g/mol. Its IUPAC name is (3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methoxy-N-methylbutanamide.

Molecular Properties

Compound Name(3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methoxy-N-methylbutanamide
PubChem CID129324108
Molecular FormulaC16H26FN3O2S
Molecular Weight343.47 g/mol
Exact Mass343.17
IUPAC Name(3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methoxy-N-methylbutanamide
SMILESCO[C@H](C)CC(=O)N(C)C[C@@H]1C[C@H](F)CN1Cc1csc(C)n1
InChIInChI=1S/C16H26FN3O2S/c1-11(22-4)5-16(21)19(3)9-15-6-13(17)7-20(15)8-14-10-23-12(2)18-14/h10-11,13,15H,5-9H2,1-4H3/t11-,13+,15+/m1/s1
InChIKeyIXZZAJPLHCKPOE-ZLDLUXBVSA-N
XLogP2.25
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methoxy-N-methylbutanamide?
The IUPAC name of (3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methoxy-N-methylbutanamide (CID 129324108) is (3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methoxy-N-methylbutanamide.
What is the SMILES notation for (3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methoxy-N-methylbutanamide?
The canonical SMILES for (3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methoxy-N-methylbutanamide is CO[C@H](C)CC(=O)N(C)C[C@@H]1C[C@H](F)CN1Cc1csc(C)n1.
What is the InChIKey of (3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methoxy-N-methylbutanamide?
The InChIKey is IXZZAJPLHCKPOE-ZLDLUXBVSA-N. The full InChI is InChI=1S/C16H26FN3O2S/c1-11(22-4)5-16(21)19(3)9-15-6-13(17)7-20(15)8-14-10-23-12(2)18-14/h10-11,13,15H,5-9H2,1-4H3/t11-,13+,15+/m1/s1.
What are the key properties of (3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methoxy-N-methylbutanamide?
(3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methoxy-N-methylbutanamide has a molecular weight of 343.47 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methoxy-N-methylbutanamide is sourced from PubChem (CID 129324108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).