tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate

C16H22Br2N4O3 — CID 164780180

IUPACtert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
SMILES[C-]#[N+]c1c(Br)nn([C@H]2C[C@H](C(C)(C)O)N(C(=O)OC(C)(C)C)C2)c1Br
InChIInChI=1S/C16H22Br2N4O3/c1-15(2,3)25-14(23)21-8-9(7-10(21)16(4,5)24)22-13(18)11(19-6)12(17)20-22/h9-10,24H,7-8H2,1-5H3/t9-,10+/m0/s1
InChIKeyLTCAMFUHNNNVRN-VHSXEESVSA-N
MW478.19 g/mol
LogP4.28
Rot. Bonds2

About tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate (PubChem CID 164780180) has the molecular formula C16H22Br2N4O3 and a molecular weight of 478.19 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
PubChem CID164780180
Molecular FormulaC16H22Br2N4O3
Molecular Weight478.19 g/mol
Exact Mass476.01
IUPAC Nametert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
SMILES[C-]#[N+]c1c(Br)nn([C@H]2C[C@H](C(C)(C)O)N(C(=O)OC(C)(C)C)C2)c1Br
InChIInChI=1S/C16H22Br2N4O3/c1-15(2,3)25-14(23)21-8-9(7-10(21)16(4,5)24)22-13(18)11(19-6)12(17)20-22/h9-10,24H,7-8H2,1-5H3/t9-,10+/m0/s1
InChIKeyLTCAMFUHNNNVRN-VHSXEESVSA-N
XLogP4.28
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.19
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate (CID 164780180) is tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate is [C-]#[N+]c1c(Br)nn([C@H]2C[C@H](C(C)(C)O)N(C(=O)OC(C)(C)C)C2)c1Br.
What is the InChIKey of tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is LTCAMFUHNNNVRN-VHSXEESVSA-N. The full InChI is InChI=1S/C16H22Br2N4O3/c1-15(2,3)25-14(23)21-8-9(7-10(21)16(4,5)24)22-13(18)11(19-6)12(17)20-22/h9-10,24H,7-8H2,1-5H3/t9-,10+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 478.19 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164780180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).