[2-(cyclopropylamino)-2-oxoethyl] 2,4-dihydroxybenzoate

C12H13NO5 — CID 2536777

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESO=C(COC(=O)c1ccc(O)cc1O)NC1CC1
InChIInChI=1S/C12H13NO5/c14-8-3-4-9(10(15)5-8)12(17)18-6-11(16)13-7-1-2-7/h3-5,7,14-15H,1-2,6H2,(H,13,16)
InChIKeyVNQDEERNTOPRNM-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.53
Rot. Bonds4

About [2-(cyclopropylamino)-2-oxoethyl] 2,4-dihydroxybenzoate

[2-(cyclopropylamino)-2-oxoethyl] 2,4-dihydroxybenzoate (PubChem CID 2536777) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 2,4-dihydroxybenzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 2,4-dihydroxybenzoate
PubChem CID2536777
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESO=C(COC(=O)c1ccc(O)cc1O)NC1CC1
InChIInChI=1S/C12H13NO5/c14-8-3-4-9(10(15)5-8)12(17)18-6-11(16)13-7-1-2-7/h3-5,7,14-15H,1-2,6H2,(H,13,16)
InChIKeyVNQDEERNTOPRNM-UHFFFAOYSA-N
XLogP0.53
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2,4-dihydroxybenzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2,4-dihydroxybenzoate (CID 2536777) is [2-(cyclopropylamino)-2-oxoethyl] 2,4-dihydroxybenzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 2,4-dihydroxybenzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 2,4-dihydroxybenzoate is O=C(COC(=O)c1ccc(O)cc1O)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 2,4-dihydroxybenzoate?
The InChIKey is VNQDEERNTOPRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c14-8-3-4-9(10(15)5-8)12(17)18-6-11(16)13-7-1-2-7/h3-5,7,14-15H,1-2,6H2,(H,13,16).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 2,4-dihydroxybenzoate?
[2-(cyclopropylamino)-2-oxoethyl] 2,4-dihydroxybenzoate has a molecular weight of 251.24 g/mol, XLogP of 0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 2,4-dihydroxybenzoate is sourced from PubChem (CID 2536777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).