tert-butyl (3S,4S)-3-[6-fluoro-3-(2-oxo-2-propan-2-yloxyethyl)indazol-1-yl]-4-hydroxypyrrolidine-1-carboxylate

C21H28FN3O5 — CID 90444443

IUPACtert-butyl (3S,4S)-3-[6-fluoro-3-(2-oxo-2-propan-2-yloxyethyl)indazol-1-yl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)OC(=O)Cc1nn([C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2O)c2cc(F)ccc12
InChIInChI=1S/C21H28FN3O5/c1-12(2)29-19(27)9-15-14-7-6-13(22)8-16(14)25(23-15)17-10-24(11-18(17)26)20(28)30-21(3,4)5/h6-8,12,17-18,26H,9-11H2,1-5H3/t17-,18-/m0/s1
InChIKeyYSELDARVCQMCQQ-ROUUACIJSA-N
MW421.47 g/mol
LogP2.82
Rot. Bonds4

About tert-butyl (3S,4S)-3-[6-fluoro-3-(2-oxo-2-propan-2-yloxyethyl)indazol-1-yl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-[6-fluoro-3-(2-oxo-2-propan-2-yloxyethyl)indazol-1-yl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 90444443) has the molecular formula C21H28FN3O5 and a molecular weight of 421.47 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[6-fluoro-3-(2-oxo-2-propan-2-yloxyethyl)indazol-1-yl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[6-fluoro-3-(2-oxo-2-propan-2-yloxyethyl)indazol-1-yl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID90444443
Molecular FormulaC21H28FN3O5
Molecular Weight421.47 g/mol
Exact Mass421.20
IUPAC Nametert-butyl (3S,4S)-3-[6-fluoro-3-(2-oxo-2-propan-2-yloxyethyl)indazol-1-yl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)OC(=O)Cc1nn([C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2O)c2cc(F)ccc12
InChIInChI=1S/C21H28FN3O5/c1-12(2)29-19(27)9-15-14-7-6-13(22)8-16(14)25(23-15)17-10-24(11-18(17)26)20(28)30-21(3,4)5/h6-8,12,17-18,26H,9-11H2,1-5H3/t17-,18-/m0/s1
InChIKeyYSELDARVCQMCQQ-ROUUACIJSA-N
XLogP2.82
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[6-fluoro-3-(2-oxo-2-propan-2-yloxyethyl)indazol-1-yl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-[6-fluoro-3-(2-oxo-2-propan-2-yloxyethyl)indazol-1-yl]-4-hydroxypyrrolidine-1-carboxylate (CID 90444443) is tert-butyl (3S,4S)-3-[6-fluoro-3-(2-oxo-2-propan-2-yloxyethyl)indazol-1-yl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[6-fluoro-3-(2-oxo-2-propan-2-yloxyethyl)indazol-1-yl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-[6-fluoro-3-(2-oxo-2-propan-2-yloxyethyl)indazol-1-yl]-4-hydroxypyrrolidine-1-carboxylate is CC(C)OC(=O)Cc1nn([C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2O)c2cc(F)ccc12.
What is the InChIKey of tert-butyl (3S,4S)-3-[6-fluoro-3-(2-oxo-2-propan-2-yloxyethyl)indazol-1-yl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is YSELDARVCQMCQQ-ROUUACIJSA-N. The full InChI is InChI=1S/C21H28FN3O5/c1-12(2)29-19(27)9-15-14-7-6-13(22)8-16(14)25(23-15)17-10-24(11-18(17)26)20(28)30-21(3,4)5/h6-8,12,17-18,26H,9-11H2,1-5H3/t17-,18-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-[6-fluoro-3-(2-oxo-2-propan-2-yloxyethyl)indazol-1-yl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-[6-fluoro-3-(2-oxo-2-propan-2-yloxyethyl)indazol-1-yl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 421.47 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-[6-fluoro-3-(2-oxo-2-propan-2-yloxyethyl)indazol-1-yl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 90444443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).