tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-4-isocyanoindazole-1-carboxylate

C18H20FN5O3 — CID 161486166

IUPACtert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-4-isocyanoindazole-1-carboxylate
SMILES[C-]#[N+]c1c(NC(=O)[C@H]2C[C@@H](F)CN2)ccc2c1cnn2C(=O)OC(C)(C)C
InChIInChI=1S/C18H20FN5O3/c1-18(2,3)27-17(26)24-14-6-5-12(15(20-4)11(14)9-22-24)23-16(25)13-7-10(19)8-21-13/h5-6,9-10,13,21H,7-8H2,1-3H3,(H,23,25)/t10-,13-/m1/s1
InChIKeySOWLGYALZPKWAL-ZWNOBZJWSA-N
MW373.39 g/mol
LogP3.01
Rot. Bonds2

About tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-4-isocyanoindazole-1-carboxylate

tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-4-isocyanoindazole-1-carboxylate (PubChem CID 161486166) has the molecular formula C18H20FN5O3 and a molecular weight of 373.39 g/mol. Its IUPAC name is tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-4-isocyanoindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-4-isocyanoindazole-1-carboxylate
PubChem CID161486166
Molecular FormulaC18H20FN5O3
Molecular Weight373.39 g/mol
Exact Mass373.16
IUPAC Nametert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-4-isocyanoindazole-1-carboxylate
SMILES[C-]#[N+]c1c(NC(=O)[C@H]2C[C@@H](F)CN2)ccc2c1cnn2C(=O)OC(C)(C)C
InChIInChI=1S/C18H20FN5O3/c1-18(2,3)27-17(26)24-14-6-5-12(15(20-4)11(14)9-22-24)23-16(25)13-7-10(19)8-21-13/h5-6,9-10,13,21H,7-8H2,1-3H3,(H,23,25)/t10-,13-/m1/s1
InChIKeySOWLGYALZPKWAL-ZWNOBZJWSA-N
XLogP3.01
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 53.01
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 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-4-isocyanoindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-4-isocyanoindazole-1-carboxylate (CID 161486166) is tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-4-isocyanoindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-4-isocyanoindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-4-isocyanoindazole-1-carboxylate is [C-]#[N+]c1c(NC(=O)[C@H]2C[C@@H](F)CN2)ccc2c1cnn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-4-isocyanoindazole-1-carboxylate?
The InChIKey is SOWLGYALZPKWAL-ZWNOBZJWSA-N. The full InChI is InChI=1S/C18H20FN5O3/c1-18(2,3)27-17(26)24-14-6-5-12(15(20-4)11(14)9-22-24)23-16(25)13-7-10(19)8-21-13/h5-6,9-10,13,21H,7-8H2,1-3H3,(H,23,25)/t10-,13-/m1/s1.
What are the key properties of tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-4-isocyanoindazole-1-carboxylate?
tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-4-isocyanoindazole-1-carboxylate has a molecular weight of 373.39 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]-4-isocyanoindazole-1-carboxylate is sourced from PubChem (CID 161486166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).