methyl (2S)-2-[(1-ethylpyrazol-4-yl)methylamino]-3-methylbutanoate

C12H21N3O2 — CID 94358808

IUPACmethyl (2S)-2-[(1-ethylpyrazol-4-yl)methylamino]-3-methylbutanoate
SMILESCCn1cc(CN[C@H](C(=O)OC)C(C)C)cn1
InChIInChI=1S/C12H21N3O2/c1-5-15-8-10(7-14-15)6-13-11(9(2)3)12(16)17-4/h7-9,11,13H,5-6H2,1-4H3/t11-/m0/s1
InChIKeyNDLVBODNNKHCDI-NSHDSACASA-N
MW239.32 g/mol
LogP1.19
Rot. Bonds6

About methyl (2S)-2-[(1-ethylpyrazol-4-yl)methylamino]-3-methylbutanoate

methyl (2S)-2-[(1-ethylpyrazol-4-yl)methylamino]-3-methylbutanoate (PubChem CID 94358808) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is methyl (2S)-2-[(1-ethylpyrazol-4-yl)methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1-ethylpyrazol-4-yl)methylamino]-3-methylbutanoate
PubChem CID94358808
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Namemethyl (2S)-2-[(1-ethylpyrazol-4-yl)methylamino]-3-methylbutanoate
SMILESCCn1cc(CN[C@H](C(=O)OC)C(C)C)cn1
InChIInChI=1S/C12H21N3O2/c1-5-15-8-10(7-14-15)6-13-11(9(2)3)12(16)17-4/h7-9,11,13H,5-6H2,1-4H3/t11-/m0/s1
InChIKeyNDLVBODNNKHCDI-NSHDSACASA-N
XLogP1.19
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[(1-ethenylpyrazol-4-yl)methylamino]-3-methylbutanoate
CID 106936086
methyl 2-[(1-ethylpyrazol-4-yl)methylamino]-2-phenylacetate
CID 62128125
N-[(1-ethylpyrazol-4-yl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65049198
methyl 2-[(1-ethylpyrrol-3-yl)methylamino]-3-methylbutanoate
CID 66398421
N-[(1-ethylpyrazol-4-yl)methyl]-1,1-dimethoxypropan-2-amine
CID 103569367
(1-ethylpyrazol-4-yl)methylurea
CID 131065199
3-[(1-ethylpyrazol-4-yl)methylamino]butan-1-ol
CID 78998031
1-(1-ethylpyrazol-4-yl)butan-2-one
CID 62126420
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
1-(butan-2-ylamino)-3-(1-ethylpyrazol-4-yl)propan-2-one
CID 116556301
methyl (2S)-3-methyl-2-[(3-propylimidazol-4-yl)methylamino]butanoate
CID 66130342
N-[(1-ethylpyrazol-4-yl)methyl]-1,1,1-trifluoro-3,3-dimethoxypropan-2-amine
CID 162690406

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1-ethylpyrazol-4-yl)methylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(1-ethylpyrazol-4-yl)methylamino]-3-methylbutanoate (CID 94358808) is methyl (2S)-2-[(1-ethylpyrazol-4-yl)methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(1-ethylpyrazol-4-yl)methylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(1-ethylpyrazol-4-yl)methylamino]-3-methylbutanoate is CCn1cc(CN[C@H](C(=O)OC)C(C)C)cn1.
What is the InChIKey of methyl (2S)-2-[(1-ethylpyrazol-4-yl)methylamino]-3-methylbutanoate?
The InChIKey is NDLVBODNNKHCDI-NSHDSACASA-N. The full InChI is InChI=1S/C12H21N3O2/c1-5-15-8-10(7-14-15)6-13-11(9(2)3)12(16)17-4/h7-9,11,13H,5-6H2,1-4H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(1-ethylpyrazol-4-yl)methylamino]-3-methylbutanoate?
methyl (2S)-2-[(1-ethylpyrazol-4-yl)methylamino]-3-methylbutanoate has a molecular weight of 239.32 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1-ethylpyrazol-4-yl)methylamino]-3-methylbutanoate is sourced from PubChem (CID 94358808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).