benzyl (2S)-2-[(6-fluoroindazol-1-yl)methyl]pyrrolidine-1-carboxylate

C20H20FN3O2 — CID 139832582

IUPACbenzyl (2S)-2-[(6-fluoroindazol-1-yl)methyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1Cn1ncc2ccc(F)cc21
InChIInChI=1S/C20H20FN3O2/c21-17-9-8-16-12-22-24(19(16)11-17)13-18-7-4-10-23(18)20(25)26-14-15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,18H,4,7,10,13-14H2/t18-/m0/s1
InChIKeyJVNKHRJIZSFPTA-SFHVURJKSA-N
MW353.40 g/mol
LogP3.98
Rot. Bonds4

About benzyl (2S)-2-[(6-fluoroindazol-1-yl)methyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[(6-fluoroindazol-1-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 139832582) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is benzyl (2S)-2-[(6-fluoroindazol-1-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(6-fluoroindazol-1-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID139832582
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Namebenzyl (2S)-2-[(6-fluoroindazol-1-yl)methyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1Cn1ncc2ccc(F)cc21
InChIInChI=1S/C20H20FN3O2/c21-17-9-8-16-12-22-24(19(16)11-17)13-18-7-4-10-23(18)20(25)26-14-15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,18H,4,7,10,13-14H2/t18-/m0/s1
InChIKeyJVNKHRJIZSFPTA-SFHVURJKSA-N
XLogP3.98
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(6-fluoroindazol-1-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(6-fluoroindazol-1-yl)methyl]pyrrolidine-1-carboxylate (CID 139832582) is benzyl (2S)-2-[(6-fluoroindazol-1-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(6-fluoroindazol-1-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(6-fluoroindazol-1-yl)methyl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@H]1Cn1ncc2ccc(F)cc21.
What is the InChIKey of benzyl (2S)-2-[(6-fluoroindazol-1-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is JVNKHRJIZSFPTA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20FN3O2/c21-17-9-8-16-12-22-24(19(16)11-17)13-18-7-4-10-23(18)20(25)26-14-15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,18H,4,7,10,13-14H2/t18-/m0/s1.
What are the key properties of benzyl (2S)-2-[(6-fluoroindazol-1-yl)methyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[(6-fluoroindazol-1-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 353.40 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(6-fluoroindazol-1-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139832582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).