methyl (2S)-3,3-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate

C12H21N3O2 — CID 67100534

IUPACmethyl (2S)-3,3-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate
SMILESCOC(=O)[C@@H](NC(C)c1cn[nH]c1)C(C)(C)C
InChIInChI=1S/C12H21N3O2/c1-8(9-6-13-14-7-9)15-10(11(16)17-5)12(2,3)4/h6-8,10,15H,1-5H3,(H,13,14)/t8?,10-/m1/s1
InChIKeyQWBUDORCVMPEEM-LHIURRSHSA-N
MW239.32 g/mol
LogP1.65
Rot. Bonds4

About methyl (2S)-3,3-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate

methyl (2S)-3,3-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate (PubChem CID 67100534) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is methyl (2S)-3,3-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3,3-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate
PubChem CID67100534
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Namemethyl (2S)-3,3-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate
SMILESCOC(=O)[C@@H](NC(C)c1cn[nH]c1)C(C)(C)C
InChIInChI=1S/C12H21N3O2/c1-8(9-6-13-14-7-9)15-10(11(16)17-5)12(2,3)4/h6-8,10,15H,1-5H3,(H,13,14)/t8?,10-/m1/s1
InChIKeyQWBUDORCVMPEEM-LHIURRSHSA-N
XLogP1.65
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate?
The IUPAC name of methyl (2S)-3,3-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate (CID 67100534) is methyl (2S)-3,3-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate.
What is the SMILES notation for methyl (2S)-3,3-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate?
The canonical SMILES for methyl (2S)-3,3-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate is COC(=O)[C@@H](NC(C)c1cn[nH]c1)C(C)(C)C.
What is the InChIKey of methyl (2S)-3,3-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate?
The InChIKey is QWBUDORCVMPEEM-LHIURRSHSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-8(9-6-13-14-7-9)15-10(11(16)17-5)12(2,3)4/h6-8,10,15H,1-5H3,(H,13,14)/t8?,10-/m1/s1.
What are the key properties of methyl (2S)-3,3-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate?
methyl (2S)-3,3-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate has a molecular weight of 239.32 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3-dimethyl-2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate is sourced from PubChem (CID 67100534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).