methyl 2-[2-(benzylamino)ethyl]-3-hydroxybutanoate

C14H21NO3 — CID 117071095

IUPACmethyl 2-[2-(benzylamino)ethyl]-3-hydroxybutanoate
SMILESCOC(=O)C(CCNCc1ccccc1)C(C)O
InChIInChI=1S/C14H21NO3/c1-11(16)13(14(17)18-2)8-9-15-10-12-6-4-3-5-7-12/h3-7,11,13,15-16H,8-10H2,1-2H3
InChIKeyJGNJXWYXCHOBBP-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.34
Rot. Bonds7

About methyl 2-[2-(benzylamino)ethyl]-3-hydroxybutanoate

methyl 2-[2-(benzylamino)ethyl]-3-hydroxybutanoate (PubChem CID 117071095) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 2-[2-(benzylamino)ethyl]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 2-[2-(benzylamino)ethyl]-3-hydroxybutanoate
PubChem CID117071095
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 2-[2-(benzylamino)ethyl]-3-hydroxybutanoate
SMILESCOC(=O)C(CCNCc1ccccc1)C(C)O
InChIInChI=1S/C14H21NO3/c1-11(16)13(14(17)18-2)8-9-15-10-12-6-4-3-5-7-12/h3-7,11,13,15-16H,8-10H2,1-2H3
InChIKeyJGNJXWYXCHOBBP-UHFFFAOYSA-N
XLogP1.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(benzylamino)ethyl]-3-hydroxybutanoate?
The IUPAC name of methyl 2-[2-(benzylamino)ethyl]-3-hydroxybutanoate (CID 117071095) is methyl 2-[2-(benzylamino)ethyl]-3-hydroxybutanoate.
What is the SMILES notation for methyl 2-[2-(benzylamino)ethyl]-3-hydroxybutanoate?
The canonical SMILES for methyl 2-[2-(benzylamino)ethyl]-3-hydroxybutanoate is COC(=O)C(CCNCc1ccccc1)C(C)O.
What is the InChIKey of methyl 2-[2-(benzylamino)ethyl]-3-hydroxybutanoate?
The InChIKey is JGNJXWYXCHOBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-11(16)13(14(17)18-2)8-9-15-10-12-6-4-3-5-7-12/h3-7,11,13,15-16H,8-10H2,1-2H3.
What are the key properties of methyl 2-[2-(benzylamino)ethyl]-3-hydroxybutanoate?
methyl 2-[2-(benzylamino)ethyl]-3-hydroxybutanoate has a molecular weight of 251.33 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(benzylamino)ethyl]-3-hydroxybutanoate is sourced from PubChem (CID 117071095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).