methyl (2S)-3-methyl-2-(1H-pyrazol-5-ylmethylamino)butanoate

C10H17N3O2 — CID 43662565

IUPACmethyl (2S)-3-methyl-2-(1H-pyrazol-5-ylmethylamino)butanoate
SMILESCOC(=O)[C@@H](NCc1ccn[nH]1)C(C)C
InChIInChI=1S/C10H17N3O2/c1-7(2)9(10(14)15-3)11-6-8-4-5-12-13-8/h4-5,7,9,11H,6H2,1-3H3,(H,12,13)/t9-/m0/s1
InChIKeySYWCBAQSEFRGRM-VIFPVBQESA-N
MW211.26 g/mol
LogP0.70
Rot. Bonds5

About methyl (2S)-3-methyl-2-(1H-pyrazol-5-ylmethylamino)butanoate

methyl (2S)-3-methyl-2-(1H-pyrazol-5-ylmethylamino)butanoate (PubChem CID 43662565) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-(1H-pyrazol-5-ylmethylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-(1H-pyrazol-5-ylmethylamino)butanoate
PubChem CID43662565
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Namemethyl (2S)-3-methyl-2-(1H-pyrazol-5-ylmethylamino)butanoate
SMILESCOC(=O)[C@@H](NCc1ccn[nH]1)C(C)C
InChIInChI=1S/C10H17N3O2/c1-7(2)9(10(14)15-3)11-6-8-4-5-12-13-8/h4-5,7,9,11H,6H2,1-3H3,(H,12,13)/t9-/m0/s1
InChIKeySYWCBAQSEFRGRM-VIFPVBQESA-N
XLogP0.70
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S,3S)-3-methyl-2-[(2-methylpyrazol-3-yl)methylamino]pentanoate
CID 75497470
3-methyl-N-(1H-pyrazol-5-ylmethyl)butanamide
CID 58439643
tert-butyl (2R)-3-hydroxy-2-(1H-pyrazol-5-ylmethylamino)propanoate
CID 169107872
tert-butyl 3-hydroxy-2-(1H-pyrazol-5-ylmethylamino)propanoate
CID 169781570
ethane;2-methyl-N-(1H-pyrazol-5-ylmethyl)butanamide
CID 172383553
methyl 3-methyl-2-(1H-pyrazole-5-carbonylamino)butanoate
CID 43623187
methyl 4-methyl-2-(1H-pyrazole-5-carbonylamino)pentanoate
CID 43623217
methyl 2-(1H-pyrazol-5-ylmethylamino)acetate
CID 43662239
1-methoxy-N-(1H-pyrazol-5-ylmethyl)propan-2-amine
CID 43662264
2-(1H-pyrazol-5-ylmethylamino)acetic acid
CID 43662529
methyl 3-(1H-pyrazol-5-ylmethylamino)propanoate
CID 43662540
2-ethoxy-N-(1H-pyrazol-5-ylmethyl)ethanamine
CID 43662603

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-(1H-pyrazol-5-ylmethylamino)butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-(1H-pyrazol-5-ylmethylamino)butanoate (CID 43662565) is methyl (2S)-3-methyl-2-(1H-pyrazol-5-ylmethylamino)butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-(1H-pyrazol-5-ylmethylamino)butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-(1H-pyrazol-5-ylmethylamino)butanoate is COC(=O)[C@@H](NCc1ccn[nH]1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-(1H-pyrazol-5-ylmethylamino)butanoate?
The InChIKey is SYWCBAQSEFRGRM-VIFPVBQESA-N. The full InChI is InChI=1S/C10H17N3O2/c1-7(2)9(10(14)15-3)11-6-8-4-5-12-13-8/h4-5,7,9,11H,6H2,1-3H3,(H,12,13)/t9-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-(1H-pyrazol-5-ylmethylamino)butanoate?
methyl (2S)-3-methyl-2-(1H-pyrazol-5-ylmethylamino)butanoate has a molecular weight of 211.26 g/mol, XLogP of 0.70, 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-(1H-pyrazol-5-ylmethylamino)butanoate is sourced from PubChem (CID 43662565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).