1,3-dicarbamoyloxypropan-2-yl 3-(4-hydroxyphenyl)propanoate

C14H18N2O7 — CID 163573684

IUPAC1,3-dicarbamoyloxypropan-2-yl 3-(4-hydroxyphenyl)propanoate
SMILESNC(=O)OCC(COC(N)=O)OC(=O)CCc1ccc(O)cc1
InChIInChI=1S/C14H18N2O7/c15-13(19)21-7-11(8-22-14(16)20)23-12(18)6-3-9-1-4-10(17)5-2-9/h1-2,4-5,11,17H,3,6-8H2,(H2,15,19)(H2,16,20)
InChIKeyGBOSFGHTOGVJET-UHFFFAOYSA-N
MW326.31 g/mol
LogP0.43
Rot. Bonds8

About 1,3-dicarbamoyloxypropan-2-yl 3-(4-hydroxyphenyl)propanoate

1,3-dicarbamoyloxypropan-2-yl 3-(4-hydroxyphenyl)propanoate (PubChem CID 163573684) has the molecular formula C14H18N2O7 and a molecular weight of 326.31 g/mol. Its IUPAC name is 1,3-dicarbamoyloxypropan-2-yl 3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name1,3-dicarbamoyloxypropan-2-yl 3-(4-hydroxyphenyl)propanoate
PubChem CID163573684
Molecular FormulaC14H18N2O7
Molecular Weight326.31 g/mol
Exact Mass326.11
IUPAC Name1,3-dicarbamoyloxypropan-2-yl 3-(4-hydroxyphenyl)propanoate
SMILESNC(=O)OCC(COC(N)=O)OC(=O)CCc1ccc(O)cc1
InChIInChI=1S/C14H18N2O7/c15-13(19)21-7-11(8-22-14(16)20)23-12(18)6-3-9-1-4-10(17)5-2-9/h1-2,4-5,11,17H,3,6-8H2,(H2,15,19)(H2,16,20)
InChIKeyGBOSFGHTOGVJET-UHFFFAOYSA-N
XLogP0.43
TPSA151.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[3-(4-hydroxyphenyl)propanoyloxy]propanedioate
CID 14748412
1-iodoprop-2-ynyl 3-(4-hydroxyphenyl)propanoate
CID 57096058
[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] 3-(4-hydroxyphenyl)propanoate
CID 102200460
[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl] 3-(4-hydroxyphenyl)propanoate
CID 102200464
prop-2-ynyl 3-(4-hydroxyphenyl)propanoate
CID 137320597
trimethylsilyl 3-(4-hydroxyphenyl)propanoate
CID 91710913
3-[4-(3-amino-3-oxopropyl)phenyl]propanamide
CID 102388205
1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yl 4-[[4-[1,3-bis(3-naphthalen-2-ylpropanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoate
CID 172522242
2-(4-hydroxyphenyl)ethyl 3-(4-methoxyphenyl)propanoate
CID 155323267
tert-butyl carbamate;3-(4-hydroxyphenyl)propanoic acid
CID 145067130
[(1S)-1-phenylethyl] 3-phenylpropanoate
CID 102211488
3-(4-hydroxyphenyl)propanoic acid;methane
CID 70425679

Frequently Asked Questions

What is the IUPAC name of 1,3-dicarbamoyloxypropan-2-yl 3-(4-hydroxyphenyl)propanoate?
The IUPAC name of 1,3-dicarbamoyloxypropan-2-yl 3-(4-hydroxyphenyl)propanoate (CID 163573684) is 1,3-dicarbamoyloxypropan-2-yl 3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for 1,3-dicarbamoyloxypropan-2-yl 3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for 1,3-dicarbamoyloxypropan-2-yl 3-(4-hydroxyphenyl)propanoate is NC(=O)OCC(COC(N)=O)OC(=O)CCc1ccc(O)cc1.
What is the InChIKey of 1,3-dicarbamoyloxypropan-2-yl 3-(4-hydroxyphenyl)propanoate?
The InChIKey is GBOSFGHTOGVJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O7/c15-13(19)21-7-11(8-22-14(16)20)23-12(18)6-3-9-1-4-10(17)5-2-9/h1-2,4-5,11,17H,3,6-8H2,(H2,15,19)(H2,16,20).
What are the key properties of 1,3-dicarbamoyloxypropan-2-yl 3-(4-hydroxyphenyl)propanoate?
1,3-dicarbamoyloxypropan-2-yl 3-(4-hydroxyphenyl)propanoate has a molecular weight of 326.31 g/mol, XLogP of 0.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicarbamoyloxypropan-2-yl 3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 163573684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).