tert-butyl 2-amino-2-cyclopropyl-3-(4-iodopyrazol-1-yl)propanoate

C13H20IN3O2 — CID 165496691

IUPACtert-butyl 2-amino-2-cyclopropyl-3-(4-iodopyrazol-1-yl)propanoate
SMILESCC(C)(C)OC(=O)C(N)(Cn1cc(I)cn1)C1CC1
InChIInChI=1S/C13H20IN3O2/c1-12(2,3)19-11(18)13(15,9-4-5-9)8-17-7-10(14)6-16-17/h6-7,9H,4-5,8,15H2,1-3H3
InChIKeyLYIXWLYYWSRULX-UHFFFAOYSA-N
MW377.23 g/mol
LogP1.94
Rot. Bonds4

About tert-butyl 2-amino-2-cyclopropyl-3-(4-iodopyrazol-1-yl)propanoate

tert-butyl 2-amino-2-cyclopropyl-3-(4-iodopyrazol-1-yl)propanoate (PubChem CID 165496691) has the molecular formula C13H20IN3O2 and a molecular weight of 377.23 g/mol. Its IUPAC name is tert-butyl 2-amino-2-cyclopropyl-3-(4-iodopyrazol-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-2-cyclopropyl-3-(4-iodopyrazol-1-yl)propanoate
PubChem CID165496691
Molecular FormulaC13H20IN3O2
Molecular Weight377.23 g/mol
Exact Mass377.06
IUPAC Nametert-butyl 2-amino-2-cyclopropyl-3-(4-iodopyrazol-1-yl)propanoate
SMILESCC(C)(C)OC(=O)C(N)(Cn1cc(I)cn1)C1CC1
InChIInChI=1S/C13H20IN3O2/c1-12(2,3)19-11(18)13(15,9-4-5-9)8-17-7-10(14)6-16-17/h6-7,9H,4-5,8,15H2,1-3H3
InChIKeyLYIXWLYYWSRULX-UHFFFAOYSA-N
XLogP1.94
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-2-cyclopropyl-3-(4-iodopyrazol-1-yl)propanoate?
The IUPAC name of tert-butyl 2-amino-2-cyclopropyl-3-(4-iodopyrazol-1-yl)propanoate (CID 165496691) is tert-butyl 2-amino-2-cyclopropyl-3-(4-iodopyrazol-1-yl)propanoate.
What is the SMILES notation for tert-butyl 2-amino-2-cyclopropyl-3-(4-iodopyrazol-1-yl)propanoate?
The canonical SMILES for tert-butyl 2-amino-2-cyclopropyl-3-(4-iodopyrazol-1-yl)propanoate is CC(C)(C)OC(=O)C(N)(Cn1cc(I)cn1)C1CC1.
What is the InChIKey of tert-butyl 2-amino-2-cyclopropyl-3-(4-iodopyrazol-1-yl)propanoate?
The InChIKey is LYIXWLYYWSRULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20IN3O2/c1-12(2,3)19-11(18)13(15,9-4-5-9)8-17-7-10(14)6-16-17/h6-7,9H,4-5,8,15H2,1-3H3.
What are the key properties of tert-butyl 2-amino-2-cyclopropyl-3-(4-iodopyrazol-1-yl)propanoate?
tert-butyl 2-amino-2-cyclopropyl-3-(4-iodopyrazol-1-yl)propanoate has a molecular weight of 377.23 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-2-cyclopropyl-3-(4-iodopyrazol-1-yl)propanoate is sourced from PubChem (CID 165496691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).