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

C14H21N3O2 — CID 113332952

IUPACmethyl 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCC(N(C)C)C2)c1N
InChIInChI=1S/C14H21N3O2/c1-16(2)10-7-8-17(9-10)12-6-4-5-11(13(12)15)14(18)19-3/h4-6,10H,7-9,15H2,1-3H3
InChIKeyLFZRPSHBYKEUSP-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.20
Rot. Bonds3

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

methyl 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzoate (PubChem CID 113332952) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzoate
PubChem CID113332952
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Namemethyl 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCC(N(C)C)C2)c1N
InChIInChI=1S/C14H21N3O2/c1-16(2)10-7-8-17(9-10)12-6-4-5-11(13(12)15)14(18)19-3/h4-6,10H,7-9,15H2,1-3H3
InChIKeyLFZRPSHBYKEUSP-UHFFFAOYSA-N
XLogP1.20
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 113332380
methyl 2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluorobenzoate
CID 63174925
methyl 2-amino-3-piperazin-1-ylbenzoate
CID 176889700
methyl 2-amino-3-(4-ethylazepan-1-yl)benzoate
CID 115546284
2-amino-3-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid
CID 115546052
methyl 2-amino-3-(2-ethylmorpholin-4-yl)benzoate
CID 113332612
4-(2-amino-3-methoxycarbonylphenyl)piperazine-1-carboxylic acid
CID 176889718
methyl 2-amino-3-(4-phenylpiperazin-1-yl)benzoate
CID 170180022
2-amino-3-[3-(diethylamino)pyrrolidin-1-yl]benzamide
CID 115546054
2-amino-3-(3-methoxypyrrolidin-1-yl)benzamide
CID 103537154
methyl 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoate
CID 115546019
2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzonitrile
CID 104716729

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzoate (CID 113332952) is methyl 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzoate is COC(=O)c1cccc(N2CCC(N(C)C)C2)c1N.
What is the InChIKey of methyl 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzoate?
The InChIKey is LFZRPSHBYKEUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-16(2)10-7-8-17(9-10)12-6-4-5-11(13(12)15)14(18)19-3/h4-6,10H,7-9,15H2,1-3H3.
What are the key properties of methyl 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzoate?
methyl 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzoate has a molecular weight of 263.34 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 113332952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).