tert-butyl (2R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]propanoate

C13H22ClN3O2 — CID 75447083

IUPACtert-butyl (2R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]propanoate
SMILESCc1nn(C)c(Cl)c1CN[C@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22ClN3O2/c1-8-10(11(14)17(6)16-8)7-15-9(2)12(18)19-13(3,4)5/h9,15H,7H2,1-6H3/t9-/m1/s1
InChIKeyPSSOIUIYQAPDGE-SECBINFHSA-N
MW287.79 g/mol
LogP2.20
Rot. Bonds4

About tert-butyl (2R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]propanoate

tert-butyl (2R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]propanoate (PubChem CID 75447083) has the molecular formula C13H22ClN3O2 and a molecular weight of 287.79 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]propanoate
PubChem CID75447083
Molecular FormulaC13H22ClN3O2
Molecular Weight287.79 g/mol
Exact Mass287.14
IUPAC Nametert-butyl (2R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]propanoate
SMILESCc1nn(C)c(Cl)c1CN[C@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22ClN3O2/c1-8-10(11(14)17(6)16-8)7-15-9(2)12(18)19-13(3,4)5/h9,15H,7H2,1-6H3/t9-/m1/s1
InChIKeyPSSOIUIYQAPDGE-SECBINFHSA-N
XLogP2.20
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]propanoate?
The IUPAC name of tert-butyl (2R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]propanoate (CID 75447083) is tert-butyl (2R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]propanoate is Cc1nn(C)c(Cl)c1CN[C@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]propanoate?
The InChIKey is PSSOIUIYQAPDGE-SECBINFHSA-N. The full InChI is InChI=1S/C13H22ClN3O2/c1-8-10(11(14)17(6)16-8)7-15-9(2)12(18)19-13(3,4)5/h9,15H,7H2,1-6H3/t9-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]propanoate?
tert-butyl (2R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]propanoate has a molecular weight of 287.79 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]propanoate is sourced from PubChem (CID 75447083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).