ethyl 2-amino-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzoate

C16H25N3O2 — CID 115546701

IUPACethyl 2-amino-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2CC(C)C(N(C)C)C2)c1N
InChIInChI=1S/C16H25N3O2/c1-5-21-16(20)12-7-6-8-13(15(12)17)19-9-11(2)14(10-19)18(3)4/h6-8,11,14H,5,9-10,17H2,1-4H3
InChIKeyNQVLMYOYKLNKTH-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.83
Rot. Bonds4

About ethyl 2-amino-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzoate

ethyl 2-amino-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzoate (PubChem CID 115546701) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is ethyl 2-amino-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzoate
PubChem CID115546701
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Nameethyl 2-amino-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2CC(C)C(N(C)C)C2)c1N
InChIInChI=1S/C16H25N3O2/c1-5-21-16(20)12-7-6-8-13(15(12)17)19-9-11(2)14(10-19)18(3)4/h6-8,11,14H,5,9-10,17H2,1-4H3
InChIKeyNQVLMYOYKLNKTH-UHFFFAOYSA-N
XLogP1.83
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
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 ethyl 2-amino-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 2-amino-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzoate (CID 115546701) is ethyl 2-amino-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 2-amino-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 2-amino-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzoate is CCOC(=O)c1cccc(N2CC(C)C(N(C)C)C2)c1N.
What is the InChIKey of ethyl 2-amino-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzoate?
The InChIKey is NQVLMYOYKLNKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-5-21-16(20)12-7-6-8-13(15(12)17)19-9-11(2)14(10-19)18(3)4/h6-8,11,14H,5,9-10,17H2,1-4H3.
What are the key properties of ethyl 2-amino-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzoate?
ethyl 2-amino-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzoate has a molecular weight of 291.40 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 115546701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).