methyl 3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate

C14H21FN2O2S — CID 75439553

IUPACmethyl 3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(F)CCN(Cc2cnc(CC(C)C)s2)C1
InChIInChI=1S/C14H21FN2O2S/c1-10(2)6-12-16-7-11(20-12)8-17-5-4-14(15,9-17)13(18)19-3/h7,10H,4-6,8-9H2,1-3H3
InChIKeyXBYOMXKBUZOOAY-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.43
Rot. Bonds5

About methyl 3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate

methyl 3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate (PubChem CID 75439553) has the molecular formula C14H21FN2O2S and a molecular weight of 300.40 g/mol. Its IUPAC name is methyl 3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate
PubChem CID75439553
Molecular FormulaC14H21FN2O2S
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC Namemethyl 3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(F)CCN(Cc2cnc(CC(C)C)s2)C1
InChIInChI=1S/C14H21FN2O2S/c1-10(2)6-12-16-7-11(20-12)8-17-5-4-14(15,9-17)13(18)19-3/h7,10H,4-6,8-9H2,1-3H3
InChIKeyXBYOMXKBUZOOAY-UHFFFAOYSA-N
XLogP2.43
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate (CID 75439553) is methyl 3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate is COC(=O)C1(F)CCN(Cc2cnc(CC(C)C)s2)C1.
What is the InChIKey of methyl 3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate?
The InChIKey is XBYOMXKBUZOOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2S/c1-10(2)6-12-16-7-11(20-12)8-17-5-4-14(15,9-17)13(18)19-3/h7,10H,4-6,8-9H2,1-3H3.
What are the key properties of methyl 3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate?
methyl 3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate has a molecular weight of 300.40 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 75439553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).