1-O-(2-chloroethyl) 3-O-methyl 2-(2-amino-2-phenylethyl)propanedioate

C14H18ClNO4 — CID 174248249

IUPAC1-O-(2-chloroethyl) 3-O-methyl 2-(2-amino-2-phenylethyl)propanedioate
SMILESCOC(=O)C(CC(N)c1ccccc1)C(=O)OCCCl
InChIInChI=1S/C14H18ClNO4/c1-19-13(17)11(14(18)20-8-7-15)9-12(16)10-5-3-2-4-6-10/h2-6,11-12H,7-9,16H2,1H3
InChIKeyPQOTXBBRPPJIKK-UHFFFAOYSA-N
MW299.75 g/mol
LogP1.65
Rot. Bonds7

About 1-O-(2-chloroethyl) 3-O-methyl 2-(2-amino-2-phenylethyl)propanedioate

1-O-(2-chloroethyl) 3-O-methyl 2-(2-amino-2-phenylethyl)propanedioate (PubChem CID 174248249) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 1-O-(2-chloroethyl) 3-O-methyl 2-(2-amino-2-phenylethyl)propanedioate.

Molecular Properties

Compound Name1-O-(2-chloroethyl) 3-O-methyl 2-(2-amino-2-phenylethyl)propanedioate
PubChem CID174248249
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name1-O-(2-chloroethyl) 3-O-methyl 2-(2-amino-2-phenylethyl)propanedioate
SMILESCOC(=O)C(CC(N)c1ccccc1)C(=O)OCCCl
InChIInChI=1S/C14H18ClNO4/c1-19-13(17)11(14(18)20-8-7-15)9-12(16)10-5-3-2-4-6-10/h2-6,11-12H,7-9,16H2,1H3
InChIKeyPQOTXBBRPPJIKK-UHFFFAOYSA-N
XLogP1.65
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-2-methoxycarbonyl-4-phenylbutanoic acid
CID 103973363
methyl 4-amino-2-phenylpentanoate
CID 57041145
dimethyl 2-[2-(1,4-dioxonaphthalen-2-yl)-2-phenylethyl]propanedioate
CID 138982383
methyl (2S)-2-[(3-amino-3-phenylpropanoyl)amino]propanoate
CID 43709430
(1R)-2-methoxy-1-phenylethanamine
CID 11019045
ethyl 4-amino-2-hydroxy-4-phenylbutanoate
CID 141301559
methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate
CID 43704276
2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 101053199
acetyl chloride;methyl (2R)-2-amino-2-phenylacetate;hydrochloride
CID 161383135
methyl 3-[(3-amino-3-phenylpropanoyl)amino]-2-methylpropanoate
CID 119951074
methanesulfonic acid;methyl 3-amino-3-phenylpropanoate
CID 86623650
dimethyl 2-phenylpropanedioate;ethane
CID 91499304

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-chloroethyl) 3-O-methyl 2-(2-amino-2-phenylethyl)propanedioate?
The IUPAC name of 1-O-(2-chloroethyl) 3-O-methyl 2-(2-amino-2-phenylethyl)propanedioate (CID 174248249) is 1-O-(2-chloroethyl) 3-O-methyl 2-(2-amino-2-phenylethyl)propanedioate.
What is the SMILES notation for 1-O-(2-chloroethyl) 3-O-methyl 2-(2-amino-2-phenylethyl)propanedioate?
The canonical SMILES for 1-O-(2-chloroethyl) 3-O-methyl 2-(2-amino-2-phenylethyl)propanedioate is COC(=O)C(CC(N)c1ccccc1)C(=O)OCCCl.
What is the InChIKey of 1-O-(2-chloroethyl) 3-O-methyl 2-(2-amino-2-phenylethyl)propanedioate?
The InChIKey is PQOTXBBRPPJIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-19-13(17)11(14(18)20-8-7-15)9-12(16)10-5-3-2-4-6-10/h2-6,11-12H,7-9,16H2,1H3.
What are the key properties of 1-O-(2-chloroethyl) 3-O-methyl 2-(2-amino-2-phenylethyl)propanedioate?
1-O-(2-chloroethyl) 3-O-methyl 2-(2-amino-2-phenylethyl)propanedioate has a molecular weight of 299.75 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-chloroethyl) 3-O-methyl 2-(2-amino-2-phenylethyl)propanedioate is sourced from PubChem (CID 174248249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).