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

C14H21FN2O2S — CID 97160615

IUPACmethyl (3S)-3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(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/t14-/m0/s1
InChIKeyXBYOMXKBUZOOAY-AWEZNQCLSA-N
MW300.40 g/mol
LogP2.43
Rot. Bonds5

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

methyl (3S)-3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate (PubChem CID 97160615) has the molecular formula C14H21FN2O2S and a molecular weight of 300.40 g/mol. Its IUPAC name is methyl (3S)-3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate
PubChem CID97160615
Molecular FormulaC14H21FN2O2S
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC Namemethyl (3S)-3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(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/t14-/m0/s1
InChIKeyXBYOMXKBUZOOAY-AWEZNQCLSA-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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Related Compounds

1-[(2-Methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710011
Methyl 3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate
CID 75439553
methyl (3R)-3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate
CID 97160614
1-(1,3-Thiazol-5-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 112641416
3-Fluoro-1-(2-propyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258171
3-Fluoro-1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258340
3-Fluoro-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120529680
(3S,4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954201
(3S,4S)-1-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045672
1-[(2-Tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167825072
1-[(2-Tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 167825073
Ethyl 3-(5-methyl-1,3-thiazol-2-yl)butanoate
CID 91179124

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate (CID 97160615) is methyl (3S)-3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate is COC(=O)[C@]1(F)CCN(Cc2cnc(CC(C)C)s2)C1.
What is the InChIKey of methyl (3S)-3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate?
The InChIKey is XBYOMXKBUZOOAY-AWEZNQCLSA-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/t14-/m0/s1.
What are the key properties of methyl (3S)-3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate?
methyl (3S)-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 (3S)-3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 97160615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).