ethyl 3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carboxylate

C16H24FN3O4 — CID 156705863

IUPACethyl 3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc([C@@H]2C[C@H](F)CN2C(=O)OC(C)(C)C)nn1C
InChIInChI=1S/C16H24FN3O4/c1-6-23-14(21)13-8-11(18-19(13)5)12-7-10(17)9-20(12)15(22)24-16(2,3)4/h8,10,12H,6-7,9H2,1-5H3/t10-,12-/m0/s1
InChIKeyPVSDPFAFLZMGLH-JQWIXIFHSA-N
MW341.38 g/mol
LogP2.62
Rot. Bonds3

About ethyl 3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carboxylate

ethyl 3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carboxylate (PubChem CID 156705863) has the molecular formula C16H24FN3O4 and a molecular weight of 341.38 g/mol. Its IUPAC name is ethyl 3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carboxylate
PubChem CID156705863
Molecular FormulaC16H24FN3O4
Molecular Weight341.38 g/mol
Exact Mass341.18
IUPAC Nameethyl 3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc([C@@H]2C[C@H](F)CN2C(=O)OC(C)(C)C)nn1C
InChIInChI=1S/C16H24FN3O4/c1-6-23-14(21)13-8-11(18-19(13)5)12-7-10(17)9-20(12)15(22)24-16(2,3)4/h8,10,12H,6-7,9H2,1-5H3/t10-,12-/m0/s1
InChIKeyPVSDPFAFLZMGLH-JQWIXIFHSA-N
XLogP2.62
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate
CID 14488339
tert-butyl 4-[5-(chloromethoxycarbonyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate
CID 165440433
ethyl 1-methyl-3-(4-methylphenyl)pyrazole-5-carboxylate
CID 4083925
tert-butyl 4-fluoro-2-(3-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 83855863
tert-butyl (2R,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate
CID 90299549
tert-butyl 4-(3-ethoxycarbonyl-1-methylpyrazole-5-carbonyl)piperazine-1-carboxylate
CID 168882269
tert-butyl (2S)-4-fluoro-2-methylpyrrolidine-1-carboxylate
CID 118296593
1-O-tert-butyl 5-O-ethyl 3-bromopyrazole-1,5-dicarboxylate
CID 146270204
ethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate
CID 26597179
1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate
CID 83855010
tert-butyl (2S,4S)-4-fluoro-2-[4-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490490
tert-butyl (2R,4S)-2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidine-1-carboxylate
CID 66684286

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carboxylate (CID 156705863) is ethyl 3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carboxylate is CCOC(=O)c1cc([C@@H]2C[C@H](F)CN2C(=O)OC(C)(C)C)nn1C.
What is the InChIKey of ethyl 3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carboxylate?
The InChIKey is PVSDPFAFLZMGLH-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H24FN3O4/c1-6-23-14(21)13-8-11(18-19(13)5)12-7-10(17)9-20(12)15(22)24-16(2,3)4/h8,10,12H,6-7,9H2,1-5H3/t10-,12-/m0/s1.
What are the key properties of ethyl 3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carboxylate?
ethyl 3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carboxylate has a molecular weight of 341.38 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 156705863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).