methyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylate

C18H20FN3O3 — CID 95807178

IUPACmethyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylate
SMILESCCn1cc(C(=O)N2C[C@H](C(=O)OC)[C@@H](c3ccccc3F)C2)cn1
InChIInChI=1S/C18H20FN3O3/c1-3-22-9-12(8-20-22)17(23)21-10-14(15(11-21)18(24)25-2)13-6-4-5-7-16(13)19/h4-9,14-15H,3,10-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyQGYBCMBFIYYQSL-CABCVRRESA-N
MW345.37 g/mol
LogP2.07
Rot. Bonds4

About methyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylate

methyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylate (PubChem CID 95807178) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is methyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylate
PubChem CID95807178
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Namemethyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylate
SMILESCCn1cc(C(=O)N2C[C@H](C(=O)OC)[C@@H](c3ccccc3F)C2)cn1
InChIInChI=1S/C18H20FN3O3/c1-3-22-9-12(8-20-22)17(23)21-10-14(15(11-21)18(24)25-2)13-6-4-5-7-16(13)19/h4-9,14-15H,3,10-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyQGYBCMBFIYYQSL-CABCVRRESA-N
XLogP2.07
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylate (CID 95807178) is methyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylate is CCn1cc(C(=O)N2C[C@H](C(=O)OC)[C@@H](c3ccccc3F)C2)cn1.
What is the InChIKey of methyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylate?
The InChIKey is QGYBCMBFIYYQSL-CABCVRRESA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-3-22-9-12(8-20-22)17(23)21-10-14(15(11-21)18(24)25-2)13-6-4-5-7-16(13)19/h4-9,14-15H,3,10-11H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of methyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylate?
methyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylate has a molecular weight of 345.37 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 95807178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).