1-formamidoethyl benzoate

C10H11NO3 — CID 175311780

IUPAC1-formamidoethyl benzoate
SMILESCC(NC=O)OC(=O)c1ccccc1
InChIInChI=1S/C10H11NO3/c1-8(11-7-12)14-10(13)9-5-3-2-4-6-9/h2-8H,1H3,(H,11,12)
InChIKeyUQFHSHXPSWPGRL-UHFFFAOYSA-N
MW193.20 g/mol
LogP0.94
Rot. Bonds4

About 1-formamidoethyl benzoate

1-formamidoethyl benzoate (PubChem CID 175311780) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 1-formamidoethyl benzoate.

Molecular Properties

Compound Name1-formamidoethyl benzoate
PubChem CID175311780
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name1-formamidoethyl benzoate
SMILESCC(NC=O)OC(=O)c1ccccc1
InChIInChI=1S/C10H11NO3/c1-8(11-7-12)14-10(13)9-5-3-2-4-6-9/h2-8H,1H3,(H,11,12)
InChIKeyUQFHSHXPSWPGRL-UHFFFAOYSA-N
XLogP0.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(1-phenacyloxyethyl)formamide
CID 57086495
N-[(2R)-1-oxo-1-phenylpropan-2-yl]formamide
CID 130699282
[(2R,3R,4R)-3-benzoyloxy-4-hydroxy-1-oxopentan-2-yl] benzoate
CID 54253557
(2-methyl-3-oxo-1-phenylpropyl) benzoate
CID 122223711
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
[(1R,2S)-2-(methylamino)-1-phenylpropyl] benzoate
CID 162818343
1-phenylethyl benzoate
CID 174857426
1,1,1-trichloropropan-2-yl benzoate
CID 569862
[(1S,2R)-2-amino-1-phenylpropyl] benzoate
CID 99718446
[(2S,3E,5E)-7-oxohepta-3,5-dien-2-yl] benzoate
CID 10657084
(3-benzoyloxy-4-methylpentan-2-yl) benzoate
CID 14043639
1-benzoyloxyethyl 4-hydroxybenzoate
CID 22257585

Frequently Asked Questions

What is the IUPAC name of 1-formamidoethyl benzoate?
The IUPAC name of 1-formamidoethyl benzoate (CID 175311780) is 1-formamidoethyl benzoate.
What is the SMILES notation for 1-formamidoethyl benzoate?
The canonical SMILES for 1-formamidoethyl benzoate is CC(NC=O)OC(=O)c1ccccc1.
What is the InChIKey of 1-formamidoethyl benzoate?
The InChIKey is UQFHSHXPSWPGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-8(11-7-12)14-10(13)9-5-3-2-4-6-9/h2-8H,1H3,(H,11,12).
What are the key properties of 1-formamidoethyl benzoate?
1-formamidoethyl benzoate has a molecular weight of 193.20 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-formamidoethyl benzoate is sourced from PubChem (CID 175311780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).