[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate

C14H17ClN2O4 — CID 4639176

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate
SMILESNc1cc(Cl)ccc1C(=O)OCC(=O)NCC1CCCO1
InChIInChI=1S/C14H17ClN2O4/c15-9-3-4-11(12(16)6-9)14(19)21-8-13(18)17-7-10-2-1-5-20-10/h3-4,6,10H,1-2,5,7-8,16H2,(H,17,18)
InChIKeyJXJLDQHXARGSBT-UHFFFAOYSA-N
MW312.75 g/mol
LogP1.37
Rot. Bonds5

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate (PubChem CID 4639176) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate
PubChem CID4639176
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate
SMILESNc1cc(Cl)ccc1C(=O)OCC(=O)NCC1CCCO1
InChIInChI=1S/C14H17ClN2O4/c15-9-3-4-11(12(16)6-9)14(19)21-8-13(18)17-7-10-2-1-5-20-10/h3-4,6,10H,1-2,5,7-8,16H2,(H,17,18)
InChIKeyJXJLDQHXARGSBT-UHFFFAOYSA-N
XLogP1.37
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate (CID 4639176) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate is Nc1cc(Cl)ccc1C(=O)OCC(=O)NCC1CCCO1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate?
The InChIKey is JXJLDQHXARGSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c15-9-3-4-11(12(16)6-9)14(19)21-8-13(18)17-7-10-2-1-5-20-10/h3-4,6,10H,1-2,5,7-8,16H2,(H,17,18).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate has a molecular weight of 312.75 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-amino-4-chlorobenzoate is sourced from PubChem (CID 4639176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).