methyl (2S)-3-methyl-2-[1-(1H-pyrazol-5-yl)ethylamino]butanoate

C11H19N3O2 — CID 61142605

IUPACmethyl (2S)-3-methyl-2-[1-(1H-pyrazol-5-yl)ethylamino]butanoate
SMILESCOC(=O)[C@@H](NC(C)c1ccn[nH]1)C(C)C
InChIInChI=1S/C11H19N3O2/c1-7(2)10(11(15)16-4)13-8(3)9-5-6-12-14-9/h5-8,10,13H,1-4H3,(H,12,14)/t8?,10-/m0/s1
InChIKeyYMKHCVWQZYQOEK-HTLJXXAVSA-N
MW225.29 g/mol
LogP1.26
Rot. Bonds5

About methyl (2S)-3-methyl-2-[1-(1H-pyrazol-5-yl)ethylamino]butanoate

methyl (2S)-3-methyl-2-[1-(1H-pyrazol-5-yl)ethylamino]butanoate (PubChem CID 61142605) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[1-(1H-pyrazol-5-yl)ethylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[1-(1H-pyrazol-5-yl)ethylamino]butanoate
PubChem CID61142605
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Namemethyl (2S)-3-methyl-2-[1-(1H-pyrazol-5-yl)ethylamino]butanoate
SMILESCOC(=O)[C@@H](NC(C)c1ccn[nH]1)C(C)C
InChIInChI=1S/C11H19N3O2/c1-7(2)10(11(15)16-4)13-8(3)9-5-6-12-14-9/h5-8,10,13H,1-4H3,(H,12,14)/t8?,10-/m0/s1
InChIKeyYMKHCVWQZYQOEK-HTLJXXAVSA-N
XLogP1.26
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate
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CID 64993357
1-(3-bromo-4-methoxyphenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
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(1R)-1-(4-methylphenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
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CID 60972648
4-[1-[1-(1H-pyrazol-5-yl)ethylamino]ethyl]benzenesulfonamide
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methyl (2S)-2-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methylbutanoate
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CID 43414590

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[1-(1H-pyrazol-5-yl)ethylamino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[1-(1H-pyrazol-5-yl)ethylamino]butanoate (CID 61142605) is methyl (2S)-3-methyl-2-[1-(1H-pyrazol-5-yl)ethylamino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[1-(1H-pyrazol-5-yl)ethylamino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[1-(1H-pyrazol-5-yl)ethylamino]butanoate is COC(=O)[C@@H](NC(C)c1ccn[nH]1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[1-(1H-pyrazol-5-yl)ethylamino]butanoate?
The InChIKey is YMKHCVWQZYQOEK-HTLJXXAVSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-7(2)10(11(15)16-4)13-8(3)9-5-6-12-14-9/h5-8,10,13H,1-4H3,(H,12,14)/t8?,10-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[1-(1H-pyrazol-5-yl)ethylamino]butanoate?
methyl (2S)-3-methyl-2-[1-(1H-pyrazol-5-yl)ethylamino]butanoate has a molecular weight of 225.29 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[1-(1H-pyrazol-5-yl)ethylamino]butanoate is sourced from PubChem (CID 61142605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).