tert-butyl (2S)-3-methyl-2-[(1-methylpyrazol-4-yl)methylamino]butanoate

C14H25N3O2 — CID 71918079

IUPACtert-butyl (2S)-3-methyl-2-[(1-methylpyrazol-4-yl)methylamino]butanoate
SMILESCC(C)[C@H](NCc1cnn(C)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25N3O2/c1-10(2)12(13(18)19-14(3,4)5)15-7-11-8-16-17(6)9-11/h8-10,12,15H,7H2,1-6H3/t12-/m0/s1
InChIKeyLXQJDTIVOYFLTH-LBPRGKRZSA-N
MW267.37 g/mol
LogP1.88
Rot. Bonds5

About tert-butyl (2S)-3-methyl-2-[(1-methylpyrazol-4-yl)methylamino]butanoate

tert-butyl (2S)-3-methyl-2-[(1-methylpyrazol-4-yl)methylamino]butanoate (PubChem CID 71918079) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[(1-methylpyrazol-4-yl)methylamino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[(1-methylpyrazol-4-yl)methylamino]butanoate
PubChem CID71918079
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Nametert-butyl (2S)-3-methyl-2-[(1-methylpyrazol-4-yl)methylamino]butanoate
SMILESCC(C)[C@H](NCc1cnn(C)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25N3O2/c1-10(2)12(13(18)19-14(3,4)5)15-7-11-8-16-17(6)9-11/h8-10,12,15H,7H2,1-6H3/t12-/m0/s1
InChIKeyLXQJDTIVOYFLTH-LBPRGKRZSA-N
XLogP1.88
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[(1-methylpyrazol-4-yl)methylamino]butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[(1-methylpyrazol-4-yl)methylamino]butanoate (CID 71918079) is tert-butyl (2S)-3-methyl-2-[(1-methylpyrazol-4-yl)methylamino]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[(1-methylpyrazol-4-yl)methylamino]butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[(1-methylpyrazol-4-yl)methylamino]butanoate is CC(C)[C@H](NCc1cnn(C)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[(1-methylpyrazol-4-yl)methylamino]butanoate?
The InChIKey is LXQJDTIVOYFLTH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-10(2)12(13(18)19-14(3,4)5)15-7-11-8-16-17(6)9-11/h8-10,12,15H,7H2,1-6H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[(1-methylpyrazol-4-yl)methylamino]butanoate?
tert-butyl (2S)-3-methyl-2-[(1-methylpyrazol-4-yl)methylamino]butanoate has a molecular weight of 267.37 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[(1-methylpyrazol-4-yl)methylamino]butanoate is sourced from PubChem (CID 71918079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).