methyl 3-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoate

C15H23N3O2 — CID 62889597

IUPACmethyl 3-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCCC2CN(C)C)c(N)c1
InChIInChI=1S/C15H23N3O2/c1-17(2)10-12-5-4-8-18(12)14-7-6-11(9-13(14)16)15(19)20-3/h6-7,9,12H,4-5,8,10,16H2,1-3H3
InChIKeyXZZDVGLPYRDTPU-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.59
Rot. Bonds4

About methyl 3-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoate

methyl 3-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoate (PubChem CID 62889597) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is methyl 3-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoate
PubChem CID62889597
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Namemethyl 3-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCCC2CN(C)C)c(N)c1
InChIInChI=1S/C15H23N3O2/c1-17(2)10-12-5-4-8-18(12)14-7-6-11(9-13(14)16)15(19)20-3/h6-7,9,12H,4-5,8,10,16H2,1-3H3
InChIKeyXZZDVGLPYRDTPU-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
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 3-amino-4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzoate
CID 66053727
4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
CID 82796247
methyl 3-amino-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoate
CID 79312975
ethyl 3-amino-4-[(2R)-2-ethylpiperidin-1-yl]benzoate
CID 86319026
5-amino-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
CID 62889596
1-[3-chloro-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]ethanone
CID 62908139
3-amino-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzamide
CID 82988577
3-amino-N-ethyl-4-(2-ethylpyrrolidin-1-yl)benzamide
CID 83000265
3-amino-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N,N-dimethylbenzamide
CID 82991531
methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311117
methyl 3-amino-4-[cyclopentylmethyl(methyl)amino]benzoate
CID 55250036
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxybenzoic acid
CID 81305180

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 3-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoate (CID 62889597) is methyl 3-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 3-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2CCCC2CN(C)C)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoate?
The InChIKey is XZZDVGLPYRDTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-17(2)10-12-5-4-8-18(12)14-7-6-11(9-13(14)16)15(19)20-3/h6-7,9,12H,4-5,8,10,16H2,1-3H3.
What are the key properties of methyl 3-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoate?
methyl 3-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoate has a molecular weight of 277.37 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 62889597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).