tert-butyl (2R)-3-hydroxy-2-(1H-pyrazol-5-ylmethylamino)propanoate

C11H19N3O3 — CID 169107872

IUPACtert-butyl (2R)-3-hydroxy-2-(1H-pyrazol-5-ylmethylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@@H](CO)NCc1ccn[nH]1
InChIInChI=1S/C11H19N3O3/c1-11(2,3)17-10(16)9(7-15)12-6-8-4-5-13-14-8/h4-5,9,12,15H,6-7H2,1-3H3,(H,13,14)/t9-/m1/s1
InChIKeyAOCGKIVWVWBPMO-SECBINFHSA-N
MW241.29 g/mol
LogP0.20
Rot. Bonds5

About tert-butyl (2R)-3-hydroxy-2-(1H-pyrazol-5-ylmethylamino)propanoate

tert-butyl (2R)-3-hydroxy-2-(1H-pyrazol-5-ylmethylamino)propanoate (PubChem CID 169107872) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is tert-butyl (2R)-3-hydroxy-2-(1H-pyrazol-5-ylmethylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-3-hydroxy-2-(1H-pyrazol-5-ylmethylamino)propanoate
PubChem CID169107872
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Nametert-butyl (2R)-3-hydroxy-2-(1H-pyrazol-5-ylmethylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@@H](CO)NCc1ccn[nH]1
InChIInChI=1S/C11H19N3O3/c1-11(2,3)17-10(16)9(7-15)12-6-8-4-5-13-14-8/h4-5,9,12,15H,6-7H2,1-3H3,(H,13,14)/t9-/m1/s1
InChIKeyAOCGKIVWVWBPMO-SECBINFHSA-N
XLogP0.20
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-hydroxy-2-(1H-pyrazol-5-ylmethylamino)propanoate?
The IUPAC name of tert-butyl (2R)-3-hydroxy-2-(1H-pyrazol-5-ylmethylamino)propanoate (CID 169107872) is tert-butyl (2R)-3-hydroxy-2-(1H-pyrazol-5-ylmethylamino)propanoate.
What is the SMILES notation for tert-butyl (2R)-3-hydroxy-2-(1H-pyrazol-5-ylmethylamino)propanoate?
The canonical SMILES for tert-butyl (2R)-3-hydroxy-2-(1H-pyrazol-5-ylmethylamino)propanoate is CC(C)(C)OC(=O)[C@@H](CO)NCc1ccn[nH]1.
What is the InChIKey of tert-butyl (2R)-3-hydroxy-2-(1H-pyrazol-5-ylmethylamino)propanoate?
The InChIKey is AOCGKIVWVWBPMO-SECBINFHSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-11(2,3)17-10(16)9(7-15)12-6-8-4-5-13-14-8/h4-5,9,12,15H,6-7H2,1-3H3,(H,13,14)/t9-/m1/s1.
What are the key properties of tert-butyl (2R)-3-hydroxy-2-(1H-pyrazol-5-ylmethylamino)propanoate?
tert-butyl (2R)-3-hydroxy-2-(1H-pyrazol-5-ylmethylamino)propanoate has a molecular weight of 241.29 g/mol, XLogP of 0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-hydroxy-2-(1H-pyrazol-5-ylmethylamino)propanoate is sourced from PubChem (CID 169107872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).