methyl (2R,3R)-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-phenylpropanoate

C16H21N3O2 — CID 97223127

IUPACmethyl (2R,3R)-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](C)[C@@H](NCc1cnn(C)c1)c1ccccc1
InChIInChI=1S/C16H21N3O2/c1-12(16(20)21-3)15(14-7-5-4-6-8-14)17-9-13-10-18-19(2)11-13/h4-8,10-12,15,17H,9H2,1-3H3/t12-,15-/m1/s1
InChIKeyUJFWEHVQIVDFIY-IUODEOHRSA-N
MW287.36 g/mol
LogP2.06
Rot. Bonds6

About methyl (2R,3R)-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-phenylpropanoate

methyl (2R,3R)-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-phenylpropanoate (PubChem CID 97223127) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl (2R,3R)-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-phenylpropanoate
PubChem CID97223127
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Namemethyl (2R,3R)-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](C)[C@@H](NCc1cnn(C)c1)c1ccccc1
InChIInChI=1S/C16H21N3O2/c1-12(16(20)21-3)15(14-7-5-4-6-8-14)17-9-13-10-18-19(2)11-13/h4-8,10-12,15,17H,9H2,1-3H3/t12-,15-/m1/s1
InChIKeyUJFWEHVQIVDFIY-IUODEOHRSA-N
XLogP2.06
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,3R)-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-phenylpropanoate
CID 97223126
methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate
CID 11780569
ethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate
CID 100975099
methyl 2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2-phenylacetate
CID 64830787
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-2-phenylacetamide
CID 61348902
methyl 2-[(1-ethylpyrazol-4-yl)methylamino]-2-phenylacetate
CID 62128125
1-(4-fluorophenyl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 43225777
methyl (2R)-2-[(S)-(benzylamino)-phenylmethyl]-3-methylbutanoate
CID 102070939
1-(3-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 60945948
methyl 3-(benzylamino)-2-hydroxy-3-phenylpropanoate
CID 67427493
1-methyl-3-[(1R)-2-methyl-1-phenylpropyl]-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 30302557
(1R)-1-(furan-2-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 81402958

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2R,3R)-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-phenylpropanoate (CID 97223127) is methyl (2R,3R)-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R,3R)-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R,3R)-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-phenylpropanoate is COC(=O)[C@H](C)[C@@H](NCc1cnn(C)c1)c1ccccc1.
What is the InChIKey of methyl (2R,3R)-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-phenylpropanoate?
The InChIKey is UJFWEHVQIVDFIY-IUODEOHRSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12(16(20)21-3)15(14-7-5-4-6-8-14)17-9-13-10-18-19(2)11-13/h4-8,10-12,15,17H,9H2,1-3H3/t12-,15-/m1/s1.
What are the key properties of methyl (2R,3R)-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-phenylpropanoate?
methyl (2R,3R)-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-phenylpropanoate has a molecular weight of 287.36 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-phenylpropanoate is sourced from PubChem (CID 97223127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).