methyl (2R)-2-(methylamino)-4-phenoxybutanoate

C12H17NO3 — CID 165124826

IUPACmethyl (2R)-2-(methylamino)-4-phenoxybutanoate
SMILESCN[C@H](CCOc1ccccc1)C(=O)OC
InChIInChI=1S/C12H17NO3/c1-13-11(12(14)15-2)8-9-16-10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3/t11-/m1/s1
InChIKeySHQTXMHMDBSOKP-LLVKDONJSA-N
MW223.27 g/mol
LogP1.22
Rot. Bonds6

About methyl (2R)-2-(methylamino)-4-phenoxybutanoate

methyl (2R)-2-(methylamino)-4-phenoxybutanoate (PubChem CID 165124826) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl (2R)-2-(methylamino)-4-phenoxybutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(methylamino)-4-phenoxybutanoate
PubChem CID165124826
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl (2R)-2-(methylamino)-4-phenoxybutanoate
SMILESCN[C@H](CCOc1ccccc1)C(=O)OC
InChIInChI=1S/C12H17NO3/c1-13-11(12(14)15-2)8-9-16-10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3/t11-/m1/s1
InChIKeySHQTXMHMDBSOKP-LLVKDONJSA-N
XLogP1.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(methylamino)-4-naphthalen-2-yloxybutanoate
CID 63041601
methyl 4-[4-(hydroxymethyl)phenoxy]-2-(methylamino)butanoate
CID 63041495
methyl 4-(4-tert-butylphenoxy)-2-(methylamino)butanoate
CID 63040301
methyl 4-(3-fluorophenoxy)-2-(methylamino)butanoate
CID 63040092
methyl 4-(3,5-difluorophenoxy)-2-(methylamino)butanoate
CID 63033556
methyl 4-(2-butan-2-ylphenoxy)-2-(methylamino)butanoate
CID 63041617
4-[3-(methoxymethyl)phenoxy]-2-(methylamino)butanamide
CID 63984622
dimethyl 2-(phenoxymethylamino)pentanedioate
CID 70841447
2-phenoxyethyl 2-(methylamino)propanoate
CID 62638181
propan-2-yl 2-methyl-4-phenoxybutanoate
CID 174931468
methyl 2-(methylamino)-4-(N-methylanilino)butanoate
CID 63029346
methyl 2-(ethylamino)-4-(4-propoxyphenoxy)butanoate
CID 63033883

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(methylamino)-4-phenoxybutanoate?
The IUPAC name of methyl (2R)-2-(methylamino)-4-phenoxybutanoate (CID 165124826) is methyl (2R)-2-(methylamino)-4-phenoxybutanoate.
What is the SMILES notation for methyl (2R)-2-(methylamino)-4-phenoxybutanoate?
The canonical SMILES for methyl (2R)-2-(methylamino)-4-phenoxybutanoate is CN[C@H](CCOc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-(methylamino)-4-phenoxybutanoate?
The InChIKey is SHQTXMHMDBSOKP-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17NO3/c1-13-11(12(14)15-2)8-9-16-10-6-4-3-5-7-10/h3-7,11,13H,8-9H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl (2R)-2-(methylamino)-4-phenoxybutanoate?
methyl (2R)-2-(methylamino)-4-phenoxybutanoate has a molecular weight of 223.27 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(methylamino)-4-phenoxybutanoate is sourced from PubChem (CID 165124826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).