1-O-(aminomethyl) 3-O-phenyl 2,2-diethylpropanedioate

C14H19NO4 — CID 174386142

IUPAC1-O-(aminomethyl) 3-O-phenyl 2,2-diethylpropanedioate
SMILESCCC(CC)(C(=O)OCN)C(=O)Oc1ccccc1
InChIInChI=1S/C14H19NO4/c1-3-14(4-2,12(16)18-10-15)13(17)19-11-8-6-5-7-9-11/h5-9H,3-4,10,15H2,1-2H3
InChIKeyJGNVWXYWSOSROJ-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.86
Rot. Bonds6

About 1-O-(aminomethyl) 3-O-phenyl 2,2-diethylpropanedioate

1-O-(aminomethyl) 3-O-phenyl 2,2-diethylpropanedioate (PubChem CID 174386142) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-O-(aminomethyl) 3-O-phenyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(aminomethyl) 3-O-phenyl 2,2-diethylpropanedioate
PubChem CID174386142
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name1-O-(aminomethyl) 3-O-phenyl 2,2-diethylpropanedioate
SMILESCCC(CC)(C(=O)OCN)C(=O)Oc1ccccc1
InChIInChI=1S/C14H19NO4/c1-3-14(4-2,12(16)18-10-15)13(17)19-11-8-6-5-7-9-11/h5-9H,3-4,10,15H2,1-2H3
InChIKeyJGNVWXYWSOSROJ-UHFFFAOYSA-N
XLogP1.86
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-heptyl 3-O-(4-phenylphenyl) 2,2-diethylpropanedioate
CID 91708492
1-O-ethyl 3-O-naphthalen-2-yl 2,2-diethylpropanedioate
CID 91708061
1-O-(3-methylbutyl) 3-O-phenyl 2,2-dipentylpropanedioate
CID 175364356
1-O-(3-fluorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate
CID 91708924
1-O-butyl 3-O-phenyl 2-butyl-2-pentylpropanedioate
CID 175120318
1-O-ethyl 3-O-pyridin-4-yl 2-(aminomethyl)-2-ethylpropanedioate
CID 18949137
phenyl 2-amino-2-methylpropanoate
CID 22002021
phenyl 2-ethyl-2,3,4,4-tetramethylhexanoate
CID 54311201
1-O-(4-bromophenyl) 3-O-pentadecyl 2,2-diethylpropanedioate
CID 91705868
1-O-(3-fluorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91705574
1-O-decyl 3-O-(3-fluorophenyl) 2,2-diethylpropanedioate
CID 91705810
butane;phenyl carbamate
CID 145076324

Frequently Asked Questions

What is the IUPAC name of 1-O-(aminomethyl) 3-O-phenyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(aminomethyl) 3-O-phenyl 2,2-diethylpropanedioate (CID 174386142) is 1-O-(aminomethyl) 3-O-phenyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(aminomethyl) 3-O-phenyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(aminomethyl) 3-O-phenyl 2,2-diethylpropanedioate is CCC(CC)(C(=O)OCN)C(=O)Oc1ccccc1.
What is the InChIKey of 1-O-(aminomethyl) 3-O-phenyl 2,2-diethylpropanedioate?
The InChIKey is JGNVWXYWSOSROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-3-14(4-2,12(16)18-10-15)13(17)19-11-8-6-5-7-9-11/h5-9H,3-4,10,15H2,1-2H3.
What are the key properties of 1-O-(aminomethyl) 3-O-phenyl 2,2-diethylpropanedioate?
1-O-(aminomethyl) 3-O-phenyl 2,2-diethylpropanedioate has a molecular weight of 265.31 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(aminomethyl) 3-O-phenyl 2,2-diethylpropanedioate is sourced from PubChem (CID 174386142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).