tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate

C22H30BrN3O4 — CID 137471097

IUPACtert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](COc2cc(Br)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C22H30BrN3O4/c1-22(2,3)30-21(27)25-8-7-15(13-25)14-29-19-11-16(23)10-18-17(19)12-24-26(18)20-6-4-5-9-28-20/h10-12,15,20H,4-9,13-14H2,1-3H3/t15-,20?/m0/s1
InChIKeyUMMXRZVVUFTJKD-OOJLDXBWSA-N
MW480.40 g/mol
LogP5.13
Rot. Bonds4

About tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 137471097) has the molecular formula C22H30BrN3O4 and a molecular weight of 480.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID137471097
Molecular FormulaC22H30BrN3O4
Molecular Weight480.40 g/mol
Exact Mass479.14
IUPAC Nametert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](COc2cc(Br)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C22H30BrN3O4/c1-22(2,3)30-21(27)25-8-7-15(13-25)14-29-19-11-16(23)10-18-17(19)12-24-26(18)20-6-4-5-9-28-20/h10-12,15,20H,4-9,13-14H2,1-3H3/t15-,20?/m0/s1
InChIKeyUMMXRZVVUFTJKD-OOJLDXBWSA-N
XLogP5.13
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.40
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 137471097) is tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](COc2cc(Br)cc3c2cnn3C2CCCCO2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is UMMXRZVVUFTJKD-OOJLDXBWSA-N. The full InChI is InChI=1S/C22H30BrN3O4/c1-22(2,3)30-21(27)25-8-7-15(13-25)14-29-19-11-16(23)10-18-17(19)12-24-26(18)20-6-4-5-9-28-20/h10-12,15,20H,4-9,13-14H2,1-3H3/t15-,20?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 480.40 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 137471097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).