[2-(ethoxycarbonylamino)-2-oxoethyl] benzoate

C12H13NO5 — CID 2516974

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl] benzoate
SMILESCCOC(=O)NC(=O)COC(=O)c1ccccc1
InChIInChI=1S/C12H13NO5/c1-2-17-12(16)13-10(14)8-18-11(15)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14,16)
InChIKeyXHEBYMIUXVMPBC-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.12
Rot. Bonds4

About [2-(ethoxycarbonylamino)-2-oxoethyl] benzoate

[2-(ethoxycarbonylamino)-2-oxoethyl] benzoate (PubChem CID 2516974) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl] benzoate
PubChem CID2516974
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl] benzoate
SMILESCCOC(=O)NC(=O)COC(=O)c1ccccc1
InChIInChI=1S/C12H13NO5/c1-2-17-12(16)13-10(14)8-18-11(15)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14,16)
InChIKeyXHEBYMIUXVMPBC-UHFFFAOYSA-N
XLogP1.12
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] 4-formylbenzoate
CID 2504377
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507633
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7505912
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518674
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate
CID 2501944
[2-(methylamino)-2-oxoethyl] benzoate
CID 14033068
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540036
CID 158970570
CID 158970570
[2-(ethoxycarbonylamino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 2572130
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658568
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2629648
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535658

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] benzoate?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] benzoate (CID 2516974) is [2-(ethoxycarbonylamino)-2-oxoethyl] benzoate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl] benzoate?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl] benzoate is CCOC(=O)NC(=O)COC(=O)c1ccccc1.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl] benzoate?
The InChIKey is XHEBYMIUXVMPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-2-17-12(16)13-10(14)8-18-11(15)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14,16).
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl] benzoate?
[2-(ethoxycarbonylamino)-2-oxoethyl] benzoate has a molecular weight of 251.24 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl] benzoate is sourced from PubChem (CID 2516974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).