tert-butyl 7-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate

C18H25IN4O5 — CID 70307779

IUPACtert-butyl 7-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate
SMILESCCOC(=O)[C@@]1(NC(=O)C2CN(C(=O)OC(C)(C)C)Cc3cn[nH]c32)C[C@H]1I
InChIInChI=1S/C18H25IN4O5/c1-5-27-15(25)18(6-12(18)19)21-14(24)11-9-23(16(26)28-17(2,3)4)8-10-7-20-22-13(10)11/h7,11-12H,5-6,8-9H2,1-4H3,(H,20,22)(H,21,24)/t11?,12-,18-/m1/s1
InChIKeyVRDUWKHJWZEOEY-MUWOEXICSA-N
MW504.33 g/mol
LogP1.87
Rot. Bonds4

About tert-butyl 7-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate

tert-butyl 7-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 70307779) has the molecular formula C18H25IN4O5 and a molecular weight of 504.33 g/mol. Its IUPAC name is tert-butyl 7-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate
PubChem CID70307779
Molecular FormulaC18H25IN4O5
Molecular Weight504.33 g/mol
Exact Mass504.09
IUPAC Nametert-butyl 7-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate
SMILESCCOC(=O)[C@@]1(NC(=O)C2CN(C(=O)OC(C)(C)C)Cc3cn[nH]c32)C[C@H]1I
InChIInChI=1S/C18H25IN4O5/c1-5-27-15(25)18(6-12(18)19)21-14(24)11-9-23(16(26)28-17(2,3)4)8-10-7-20-22-13(10)11/h7,11-12H,5-6,8-9H2,1-4H3,(H,20,22)(H,21,24)/t11?,12-,18-/m1/s1
InChIKeyVRDUWKHJWZEOEY-MUWOEXICSA-N
XLogP1.87
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.33
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 7-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate (CID 70307779) is tert-butyl 7-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 7-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 7-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate is CCOC(=O)[C@@]1(NC(=O)C2CN(C(=O)OC(C)(C)C)Cc3cn[nH]c32)C[C@H]1I.
What is the InChIKey of tert-butyl 7-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is VRDUWKHJWZEOEY-MUWOEXICSA-N. The full InChI is InChI=1S/C18H25IN4O5/c1-5-27-15(25)18(6-12(18)19)21-14(24)11-9-23(16(26)28-17(2,3)4)8-10-7-20-22-13(10)11/h7,11-12H,5-6,8-9H2,1-4H3,(H,20,22)(H,21,24)/t11?,12-,18-/m1/s1.
What are the key properties of tert-butyl 7-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate?
tert-butyl 7-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 504.33 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[(1S,2R)-1-ethoxycarbonyl-2-iodocyclopropyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 70307779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).