ethyl 3-amino-2-(3,3-diethylpyrrolidin-1-yl)benzoate

C17H26N2O2 — CID 115935311

IUPACethyl 3-amino-2-(3,3-diethylpyrrolidin-1-yl)benzoate
SMILESCCOC(=O)c1cccc(N)c1N1CCC(CC)(CC)C1
InChIInChI=1S/C17H26N2O2/c1-4-17(5-2)10-11-19(12-17)15-13(16(20)21-6-3)8-7-9-14(15)18/h7-9H,4-6,10-12,18H2,1-3H3
InChIKeyVKZQPHYZRQKCFL-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.46
Rot. Bonds5

About ethyl 3-amino-2-(3,3-diethylpyrrolidin-1-yl)benzoate

ethyl 3-amino-2-(3,3-diethylpyrrolidin-1-yl)benzoate (PubChem CID 115935311) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is ethyl 3-amino-2-(3,3-diethylpyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-(3,3-diethylpyrrolidin-1-yl)benzoate
PubChem CID115935311
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nameethyl 3-amino-2-(3,3-diethylpyrrolidin-1-yl)benzoate
SMILESCCOC(=O)c1cccc(N)c1N1CCC(CC)(CC)C1
InChIInChI=1S/C17H26N2O2/c1-4-17(5-2)10-11-19(12-17)15-13(16(20)21-6-3)8-7-9-14(15)18/h7-9H,4-6,10-12,18H2,1-3H3
InChIKeyVKZQPHYZRQKCFL-UHFFFAOYSA-N
XLogP3.46
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.46
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 3-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoate
CID 103357703
ethyl 3-amino-2-(4-ethylpiperidin-1-yl)benzoate
CID 115934299
ethyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 115933779
3-chloro-2-(3,3-diethylpyrrolidin-1-yl)benzoic acid
CID 114067341
ethyl 3-methyl-2-pyrrolidin-1-ylbenzoate
CID 168513962
ethyl 3-amino-2-(2-ethylmorpholin-4-yl)benzoate
CID 115934170
methyl 3-amino-2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzoate
CID 115935418
(3-amino-2-chlorophenyl)-(3,3-diethylpyrrolidin-1-yl)methanone
CID 112576059
3-amino-2-(4,4-dimethylpiperidin-1-yl)benzoic acid
CID 112578849
ethyl 2-amino-3-(azocan-1-yl)benzoate
CID 115544638
ethyl 3-amino-2-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate
CID 112579471
ethyl 3-amino-2-hydroxybenzoate;hydrochloride
CID 117046540

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(3,3-diethylpyrrolidin-1-yl)benzoate?
The IUPAC name of ethyl 3-amino-2-(3,3-diethylpyrrolidin-1-yl)benzoate (CID 115935311) is ethyl 3-amino-2-(3,3-diethylpyrrolidin-1-yl)benzoate.
What is the SMILES notation for ethyl 3-amino-2-(3,3-diethylpyrrolidin-1-yl)benzoate?
The canonical SMILES for ethyl 3-amino-2-(3,3-diethylpyrrolidin-1-yl)benzoate is CCOC(=O)c1cccc(N)c1N1CCC(CC)(CC)C1.
What is the InChIKey of ethyl 3-amino-2-(3,3-diethylpyrrolidin-1-yl)benzoate?
The InChIKey is VKZQPHYZRQKCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-4-17(5-2)10-11-19(12-17)15-13(16(20)21-6-3)8-7-9-14(15)18/h7-9H,4-6,10-12,18H2,1-3H3.
What are the key properties of ethyl 3-amino-2-(3,3-diethylpyrrolidin-1-yl)benzoate?
ethyl 3-amino-2-(3,3-diethylpyrrolidin-1-yl)benzoate has a molecular weight of 290.41 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(3,3-diethylpyrrolidin-1-yl)benzoate is sourced from PubChem (CID 115935311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).