ethyl 5-amino-3-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoate

C14H18ClN3O3 — CID 106259055

IUPACethyl 5-amino-3-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1NC1CCN(C)C1=O
InChIInChI=1S/C14H18ClN3O3/c1-3-21-14(20)9-6-8(16)7-10(15)12(9)17-11-4-5-18(2)13(11)19/h6-7,11,17H,3-5,16H2,1-2H3
InChIKeyVVTBGZARWBAVBT-UHFFFAOYSA-N
MW311.77 g/mol
LogP1.74
Rot. Bonds4

About ethyl 5-amino-3-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoate

ethyl 5-amino-3-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoate (PubChem CID 106259055) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is ethyl 5-amino-3-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 5-amino-3-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoate
PubChem CID106259055
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Nameethyl 5-amino-3-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1NC1CCN(C)C1=O
InChIInChI=1S/C14H18ClN3O3/c1-3-21-14(20)9-6-8(16)7-10(15)12(9)17-11-4-5-18(2)13(11)19/h6-7,11,17H,3-5,16H2,1-2H3
InChIKeyVVTBGZARWBAVBT-UHFFFAOYSA-N
XLogP1.74
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-amino-3-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoate with MolForge

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Related Compounds

Methyl 4-chloro-3-[(1-pyrrolidinylacetyl)amino]benzoate
CID 2233506
Ethyl 2-[[2-(2-chloro-4-fluoroanilino)acetyl]amino]benzoate
CID 9099543
Ethyl 2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzoate
CID 9099603
Methyl 2-amino-4-fluoro-5-[2-(methylcarbamoyl)pyrrolidin-1-yl]benzoate
CID 61989459
Ethyl 2-amino-4-fluoro-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 61990938
Ethyl 2-amino-5-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-4-fluorobenzoate
CID 61991150
Ethyl 2-amino-5-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-4-fluorobenzoate
CID 61991519
Ethyl 2-amino-5-[[2-(ethylamino)-2-oxoethyl]-methylamino]-4-fluorobenzoate
CID 61991908
Ethyl 2-amino-4-fluoro-5-[(5-oxopyrrolidin-2-yl)methylamino]benzoate
CID 64432083
Methyl 5-(3-acetamidopyrrolidin-1-yl)-2-amino-4-fluorobenzoate
CID 104352836
Methyl 2-amino-4-fluoro-5-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzoate
CID 104387357
Methyl 5-amino-3-chloro-2-[2-(2,2-difluoroethoxy)ethylamino]benzoate
CID 105921737

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoate?
The IUPAC name of ethyl 5-amino-3-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoate (CID 106259055) is ethyl 5-amino-3-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoate.
What is the SMILES notation for ethyl 5-amino-3-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoate?
The canonical SMILES for ethyl 5-amino-3-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoate is CCOC(=O)c1cc(N)cc(Cl)c1NC1CCN(C)C1=O.
What is the InChIKey of ethyl 5-amino-3-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoate?
The InChIKey is VVTBGZARWBAVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-3-21-14(20)9-6-8(16)7-10(15)12(9)17-11-4-5-18(2)13(11)19/h6-7,11,17H,3-5,16H2,1-2H3.
What are the key properties of ethyl 5-amino-3-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoate?
ethyl 5-amino-3-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoate has a molecular weight of 311.77 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-chloro-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoate is sourced from PubChem (CID 106259055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).