methyl 2-amino-6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate

C15H23N3O2 — CID 104824669

IUPACmethyl 2-amino-6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1CN1CCC(N(C)C)C1
InChIInChI=1S/C15H23N3O2/c1-17(2)12-7-8-18(10-12)9-11-5-4-6-13(16)14(11)15(19)20-3/h4-6,12H,7-10,16H2,1-3H3
InChIKeyASQFBCLMQMWKFH-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.19
Rot. Bonds4

About methyl 2-amino-6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate

methyl 2-amino-6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate (PubChem CID 104824669) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is methyl 2-amino-6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate
PubChem CID104824669
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Namemethyl 2-amino-6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1CN1CCC(N(C)C)C1
InChIInChI=1S/C15H23N3O2/c1-17(2)12-7-8-18(10-12)9-11-5-4-6-13(16)14(11)15(19)20-3/h4-6,12H,7-10,16H2,1-3H3
InChIKeyASQFBCLMQMWKFH-UHFFFAOYSA-N
XLogP1.19
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.19
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 methyl 2-amino-6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-amino-6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate (CID 104824669) is methyl 2-amino-6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-amino-6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-amino-6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate is COC(=O)c1c(N)cccc1CN1CCC(N(C)C)C1.
What is the InChIKey of methyl 2-amino-6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate?
The InChIKey is ASQFBCLMQMWKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-17(2)12-7-8-18(10-12)9-11-5-4-6-13(16)14(11)15(19)20-3/h4-6,12H,7-10,16H2,1-3H3.
What are the key properties of methyl 2-amino-6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate?
methyl 2-amino-6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate has a molecular weight of 277.37 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 104824669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).