tert-butyl (3R,4R)-3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]pyrrolidine-1-carboxylate

C22H30FN3O3 — CID 126485836

IUPACtert-butyl (3R,4R)-3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]pyrrolidine-1-carboxylate
SMILESCc1cc2cnn(C3CCCCO3)c2cc1[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C22H30FN3O3/c1-14-9-15-11-24-26(20-7-5-6-8-28-20)19(15)10-16(14)17-12-25(13-18(17)23)21(27)29-22(2,3)4/h9-11,17-18,20H,5-8,12-13H2,1-4H3/t17-,18-,20?/m0/s1
InChIKeyNZDMJQNKWLLOMM-IJXZTRCJSA-N
MW403.50 g/mol
LogP4.72
Rot. Bonds2

About tert-butyl (3R,4R)-3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]pyrrolidine-1-carboxylate (PubChem CID 126485836) has the molecular formula C22H30FN3O3 and a molecular weight of 403.50 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]pyrrolidine-1-carboxylate
PubChem CID126485836
Molecular FormulaC22H30FN3O3
Molecular Weight403.50 g/mol
Exact Mass403.23
IUPAC Nametert-butyl (3R,4R)-3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]pyrrolidine-1-carboxylate
SMILESCc1cc2cnn(C3CCCCO3)c2cc1[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C22H30FN3O3/c1-14-9-15-11-24-26(20-7-5-6-8-28-20)19(15)10-16(14)17-12-25(13-18(17)23)21(27)29-22(2,3)4/h9-11,17-18,20H,5-8,12-13H2,1-4H3/t17-,18-,20?/m0/s1
InChIKeyNZDMJQNKWLLOMM-IJXZTRCJSA-N
XLogP4.72
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]pyrrolidine-1-carboxylate (CID 126485836) is tert-butyl (3R,4R)-3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]pyrrolidine-1-carboxylate is Cc1cc2cnn(C3CCCCO3)c2cc1[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1F.
What is the InChIKey of tert-butyl (3R,4R)-3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]pyrrolidine-1-carboxylate?
The InChIKey is NZDMJQNKWLLOMM-IJXZTRCJSA-N. The full InChI is InChI=1S/C22H30FN3O3/c1-14-9-15-11-24-26(20-7-5-6-8-28-20)19(15)10-16(14)17-12-25(13-18(17)23)21(27)29-22(2,3)4/h9-11,17-18,20H,5-8,12-13H2,1-4H3/t17-,18-,20?/m0/s1.
What are the key properties of tert-butyl (3R,4R)-3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]pyrrolidine-1-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126485836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).