tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate

C17H26BrN5O3 — CID 164780156

IUPACtert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-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)c1NC
InChIInChI=1S/C17H26BrN5O3/c1-16(2,3)26-15(24)22-9-10(8-11(22)17(4,5)25)23-14(20-7)12(19-6)13(18)21-23/h10-11,20,25H,8-9H2,1-5,7H3/t10-,11+/m0/s1
InChIKeyIMIDZGHSZKRTGD-WDEREUQCSA-N
MW428.33 g/mol
LogP3.56
Rot. Bonds3

About tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate (PubChem CID 164780156) has the molecular formula C17H26BrN5O3 and a molecular weight of 428.33 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
PubChem CID164780156
Molecular FormulaC17H26BrN5O3
Molecular Weight428.33 g/mol
Exact Mass427.12
IUPAC Nametert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-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)c1NC
InChIInChI=1S/C17H26BrN5O3/c1-16(2,3)26-15(24)22-9-10(8-11(22)17(4,5)25)23-14(20-7)12(19-6)13(18)21-23/h10-11,20,25H,8-9H2,1-5,7H3/t10-,11+/m0/s1
InChIKeyIMIDZGHSZKRTGD-WDEREUQCSA-N
XLogP3.56
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate (CID 164780156) is tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-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)c1NC.
What is the InChIKey of tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is IMIDZGHSZKRTGD-WDEREUQCSA-N. The full InChI is InChI=1S/C17H26BrN5O3/c1-16(2,3)26-15(24)22-9-10(8-11(22)17(4,5)25)23-14(20-7)12(19-6)13(18)21-23/h10-11,20,25H,8-9H2,1-5,7H3/t10-,11+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 428.33 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-[3-bromo-4-isocyano-5-(methylamino)pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164780156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).