ethyl 5-amino-3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)benzoate

C15H21ClN2O2 — CID 107195801

IUPACethyl 5-amino-3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1N1CCCC1(C)C
InChIInChI=1S/C15H21ClN2O2/c1-4-20-14(19)11-8-10(17)9-12(16)13(11)18-7-5-6-15(18,2)3/h8-9H,4-7,17H2,1-3H3
InChIKeyVKYLBMBIBBZDSM-UHFFFAOYSA-N
MW296.80 g/mol
LogP3.48
Rot. Bonds3

About ethyl 5-amino-3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)benzoate

ethyl 5-amino-3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)benzoate (PubChem CID 107195801) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is ethyl 5-amino-3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)benzoate
PubChem CID107195801
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Nameethyl 5-amino-3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1N1CCCC1(C)C
InChIInChI=1S/C15H21ClN2O2/c1-4-20-14(19)11-8-10(17)9-12(16)13(11)18-7-5-6-15(18,2)3/h8-9H,4-7,17H2,1-3H3
InChIKeyVKYLBMBIBBZDSM-UHFFFAOYSA-N
XLogP3.48
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-3-chloro-2-(4-hydroxypiperidin-1-yl)benzoate
CID 107193389
ethyl 5-amino-3-chloro-2-(4-methylazepan-1-yl)benzoate
CID 107195883
ethyl 5-amino-3-chloro-2-(4-methoxypiperidin-1-yl)benzoate
CID 107193933
methyl 5-amino-3-chloro-2-(4-hydroxy-4-methylazepan-1-yl)benzoate
CID 107407278
ethyl 5-amino-2-(4-bromopyrazol-1-yl)-3-chlorobenzoate
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ethyl 5-amino-3-chloro-2-[cyclopentyl(methyl)amino]benzoate
CID 107193832
ethyl 5-amino-2-(4-carbamoylpyrazol-1-yl)-3-chlorobenzoate
CID 107197136
ethyl 5-amino-3-chloro-2-(3-propan-2-ylpyrazol-1-yl)benzoate
CID 107197109
4-(2,2-dimethylpyrrolidin-1-yl)-3,5-difluoroaniline
CID 63215764
ethyl 5-amino-2-(4-hydroxy-4-methylazepan-1-yl)benzoate
CID 107407268
methyl 5-amino-3-chloro-2-(3,3,4-trimethylpiperazin-1-yl)benzoate
CID 107195880
5-amino-3-chloro-2-(4-ethyl-4-methylpiperidin-1-yl)benzamide
CID 107195785

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)benzoate?
The IUPAC name of ethyl 5-amino-3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)benzoate (CID 107195801) is ethyl 5-amino-3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)benzoate.
What is the SMILES notation for ethyl 5-amino-3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)benzoate?
The canonical SMILES for ethyl 5-amino-3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)benzoate is CCOC(=O)c1cc(N)cc(Cl)c1N1CCCC1(C)C.
What is the InChIKey of ethyl 5-amino-3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)benzoate?
The InChIKey is VKYLBMBIBBZDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-4-20-14(19)11-8-10(17)9-12(16)13(11)18-7-5-6-15(18,2)3/h8-9H,4-7,17H2,1-3H3.
What are the key properties of ethyl 5-amino-3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)benzoate?
ethyl 5-amino-3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)benzoate has a molecular weight of 296.80 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)benzoate is sourced from PubChem (CID 107195801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).