[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-amino-4-chlorobenzoate

C14H17ClN2O4 — CID 2999002

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)NCC2CCCO2)ccc1Cl
InChIInChI=1S/C14H17ClN2O4/c15-11-4-3-9(6-12(11)16)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)
InChIKeyIZWSDOWFXDLDSH-UHFFFAOYSA-N
MW312.75 g/mol
LogP1.37
Rot. Bonds5

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-amino-4-chlorobenzoate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-amino-4-chlorobenzoate (PubChem CID 2999002) 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] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-amino-4-chlorobenzoate
PubChem CID2999002
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)NCC2CCCO2)ccc1Cl
InChIInChI=1S/C14H17ClN2O4/c15-11-4-3-9(6-12(11)16)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)
InChIKeyIZWSDOWFXDLDSH-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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Related Compounds

(2-Morpholin-4-yl-2-oxoethyl) 3-amino-4-chlorobenzoate
CID 2097201
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2390717
[2-(Cyclopentylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2390728
Clormecaine
CID 56732
2-[(2-Chlorophenyl)amino]-2-oxoethyl 3-(dimethylamino)benzoate
CID 2350074
[2-(4-Morpholin-4-ylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2489658
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-(dimethylamino)benzoate
CID 2999801
[2-Oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-amino-4-chlorobenzoate
CID 3467731
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 3562938
[2-[Benzyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 4141016
2-(2-Chloro-5-(trifluoromethyl)phenylamino)-2-oxo-1-phenylethyl 2-benzamidoacetate
CID 4438641
[2-[2-[[2-(3-Amino-4-chlorobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 16281985

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-amino-4-chlorobenzoate (CID 2999002) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-amino-4-chlorobenzoate is Nc1cc(C(=O)OCC(=O)NCC2CCCO2)ccc1Cl.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-amino-4-chlorobenzoate?
The InChIKey is IZWSDOWFXDLDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c15-11-4-3-9(6-12(11)16)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] 3-amino-4-chlorobenzoate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-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] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 2999002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).