[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl] acetate

C13H17NO6 — CID 91810847

IUPAC[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)NC(CO)(CO)CO
InChIInChI=1S/C13H17NO6/c1-9(18)20-11-5-3-2-4-10(11)12(19)14-13(6-15,7-16)8-17/h2-5,15-17H,6-8H2,1H3,(H,14,19)
InChIKeyRLTXBIYSSGBWNR-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.94
Rot. Bonds6

About [2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl] acetate

[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl] acetate (PubChem CID 91810847) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is [2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl] acetate
PubChem CID91810847
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)NC(CO)(CO)CO
InChIInChI=1S/C13H17NO6/c1-9(18)20-11-5-3-2-4-10(11)12(19)14-13(6-15,7-16)8-17/h2-5,15-17H,6-8H2,1H3,(H,14,19)
InChIKeyRLTXBIYSSGBWNR-UHFFFAOYSA-N
XLogP-0.94
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(acetylcarbamoyl)phenyl] acetate
CID 12538006
[2-(methoxycarbamoyl)phenyl] acetate
CID 59130426
[2-(2-hydroxyacetyl)phenyl] acetate
CID 101117820
[2-[(2,2,2-trichloro-1-hydroxyethyl)carbamoyl]phenyl] acetate
CID 12922486
2-acetyloxybenzoic acid;azane;ethanol;hydrate
CID 174981083
[2-[(2-methoxyphenyl)methylcarbamoyl]phenyl] acetate
CID 3362065
5-[(2-acetyloxybenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 123212588
[2-(2-aminoacetyl)phenyl] acetate
CID 129189924
2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 62517955
[2-[(4-chloro-4-oxobutyl)carbamoyl]phenyl] acetate
CID 142770173
[2-[(4-iodophenyl)carbamoyl]phenyl] acetate
CID 3361929
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106

Frequently Asked Questions

What is the IUPAC name of [2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl] acetate (CID 91810847) is [2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)NC(CO)(CO)CO.
What is the InChIKey of [2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl] acetate?
The InChIKey is RLTXBIYSSGBWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-9(18)20-11-5-3-2-4-10(11)12(19)14-13(6-15,7-16)8-17/h2-5,15-17H,6-8H2,1H3,(H,14,19).
What are the key properties of [2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl] acetate?
[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl] acetate has a molecular weight of 283.28 g/mol, XLogP of -0.94, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 91810847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).