methyl (3S)-3-fluoro-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylate

C16H17FN2O2S — CID 97160598

IUPACmethyl (3S)-3-fluoro-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(F)CCN(Cc2nc(-c3ccccc3)cs2)C1
InChIInChI=1S/C16H17FN2O2S/c1-21-15(20)16(17)7-8-19(11-16)9-14-18-13(10-22-14)12-5-3-2-4-6-12/h2-6,10H,7-9,11H2,1H3/t16-/m0/s1
InChIKeyQMRWNMZETYHPME-INIZCTEOSA-N
MW320.39 g/mol
LogP2.90
Rot. Bonds4

About methyl (3S)-3-fluoro-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylate

methyl (3S)-3-fluoro-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylate (PubChem CID 97160598) has the molecular formula C16H17FN2O2S and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl (3S)-3-fluoro-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-fluoro-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylate
PubChem CID97160598
Molecular FormulaC16H17FN2O2S
Molecular Weight320.39 g/mol
Exact Mass320.10
IUPAC Namemethyl (3S)-3-fluoro-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(F)CCN(Cc2nc(-c3ccccc3)cs2)C1
InChIInChI=1S/C16H17FN2O2S/c1-21-15(20)16(17)7-8-19(11-16)9-14-18-13(10-22-14)12-5-3-2-4-6-12/h2-6,10H,7-9,11H2,1H3/t16-/m0/s1
InChIKeyQMRWNMZETYHPME-INIZCTEOSA-N
XLogP2.90
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-fluoro-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-3-fluoro-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylate (CID 97160598) is methyl (3S)-3-fluoro-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-3-fluoro-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-3-fluoro-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylate is COC(=O)[C@]1(F)CCN(Cc2nc(-c3ccccc3)cs2)C1.
What is the InChIKey of methyl (3S)-3-fluoro-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylate?
The InChIKey is QMRWNMZETYHPME-INIZCTEOSA-N. The full InChI is InChI=1S/C16H17FN2O2S/c1-21-15(20)16(17)7-8-19(11-16)9-14-18-13(10-22-14)12-5-3-2-4-6-12/h2-6,10H,7-9,11H2,1H3/t16-/m0/s1.
What are the key properties of methyl (3S)-3-fluoro-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylate?
methyl (3S)-3-fluoro-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-fluoro-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 97160598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).