methyl (2S)-3-[4-(3-aminooxypropoxy)phenyl]-2-methylpropanoate

C14H21NO4 — CID 59873641

IUPACmethyl (2S)-3-[4-(3-aminooxypropoxy)phenyl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)Cc1ccc(OCCCON)cc1
InChIInChI=1S/C14H21NO4/c1-11(14(16)17-2)10-12-4-6-13(7-5-12)18-8-3-9-19-15/h4-7,11H,3,8-10,15H2,1-2H3/t11-/m0/s1
InChIKeyKMTJALPEFACCJM-NSHDSACASA-N
MW267.32 g/mol
LogP1.70
Rot. Bonds8

About methyl (2S)-3-[4-(3-aminooxypropoxy)phenyl]-2-methylpropanoate

methyl (2S)-3-[4-(3-aminooxypropoxy)phenyl]-2-methylpropanoate (PubChem CID 59873641) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is methyl (2S)-3-[4-(3-aminooxypropoxy)phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-(3-aminooxypropoxy)phenyl]-2-methylpropanoate
PubChem CID59873641
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namemethyl (2S)-3-[4-(3-aminooxypropoxy)phenyl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)Cc1ccc(OCCCON)cc1
InChIInChI=1S/C14H21NO4/c1-11(14(16)17-2)10-12-4-6-13(7-5-12)18-8-3-9-19-15/h4-7,11H,3,8-10,15H2,1-2H3/t11-/m0/s1
InChIKeyKMTJALPEFACCJM-NSHDSACASA-N
XLogP1.70
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S)-3-[4-(3-aminooxypropoxy)phenyl]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
methyl 3-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate
CID 142686097
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 3-(4-butoxyphenyl)-2-formamidopropanoate
CID 90060303
methyl (2R)-3-methyl-2-[[4-(3-methylbutoxy)phenyl]methyl]butanoate
CID 134353754
methyl 2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 59948196
methyl (2S)-2-[(4-pentoxyphenyl)methylamino]propanoate
CID 43723511
ethane;2-methyl-3-(4-propoxyphenyl)propanoic acid
CID 144819636
propan-2-yl (2S)-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-methylpropanoate
CID 147302084

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(3-aminooxypropoxy)phenyl]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[4-(3-aminooxypropoxy)phenyl]-2-methylpropanoate (CID 59873641) is methyl (2S)-3-[4-(3-aminooxypropoxy)phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[4-(3-aminooxypropoxy)phenyl]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[4-(3-aminooxypropoxy)phenyl]-2-methylpropanoate is COC(=O)[C@@H](C)Cc1ccc(OCCCON)cc1.
What is the InChIKey of methyl (2S)-3-[4-(3-aminooxypropoxy)phenyl]-2-methylpropanoate?
The InChIKey is KMTJALPEFACCJM-NSHDSACASA-N. The full InChI is InChI=1S/C14H21NO4/c1-11(14(16)17-2)10-12-4-6-13(7-5-12)18-8-3-9-19-15/h4-7,11H,3,8-10,15H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (2S)-3-[4-(3-aminooxypropoxy)phenyl]-2-methylpropanoate?
methyl (2S)-3-[4-(3-aminooxypropoxy)phenyl]-2-methylpropanoate has a molecular weight of 267.32 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-(3-aminooxypropoxy)phenyl]-2-methylpropanoate is sourced from PubChem (CID 59873641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).