methyl 2-amino-5-(3-methylpyrrolidin-1-yl)benzoate

C13H18N2O2 — CID 55137340

IUPACmethyl 2-amino-5-(3-methylpyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1cc(N2CCC(C)C2)ccc1N
InChIInChI=1S/C13H18N2O2/c1-9-5-6-15(8-9)10-3-4-12(14)11(7-10)13(16)17-2/h3-4,7,9H,5-6,8,14H2,1-2H3
InChIKeyVSOCODAFVQXVIC-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.90
Rot. Bonds2

About methyl 2-amino-5-(3-methylpyrrolidin-1-yl)benzoate

methyl 2-amino-5-(3-methylpyrrolidin-1-yl)benzoate (PubChem CID 55137340) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is methyl 2-amino-5-(3-methylpyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(3-methylpyrrolidin-1-yl)benzoate
PubChem CID55137340
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Namemethyl 2-amino-5-(3-methylpyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1cc(N2CCC(C)C2)ccc1N
InChIInChI=1S/C13H18N2O2/c1-9-5-6-15(8-9)10-3-4-12(14)11(7-10)13(16)17-2/h3-4,7,9H,5-6,8,14H2,1-2H3
InChIKeyVSOCODAFVQXVIC-UHFFFAOYSA-N
XLogP1.90
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.90
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

methyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]benzoate
CID 64598858
methyl 2-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]benzoate
CID 118432216
methyl 2-amino-5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoate
CID 79915924
methyl 2-amino-5-(8-azaspiro[4.5]decan-8-yl)benzoate
CID 63161957
methyl 2-amino-5-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
CID 102891856
methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 82790891
methyl 2-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
CID 107458200
methyl 2-amino-5-(4-pyridin-2-ylpiperazin-1-yl)benzoate
CID 146347076
methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate
CID 90090006
methyl 2-bromo-4-(4-hydroxypiperidin-1-yl)benzoate
CID 66906453
4-(3-methylpyrrolidin-1-yl)-2-propoxyaniline
CID 63671675
2-amino-5-(3,4,5-trimethylpiperazin-1-yl)benzoic acid
CID 114539657

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(3-methylpyrrolidin-1-yl)benzoate?
The IUPAC name of methyl 2-amino-5-(3-methylpyrrolidin-1-yl)benzoate (CID 55137340) is methyl 2-amino-5-(3-methylpyrrolidin-1-yl)benzoate.
What is the SMILES notation for methyl 2-amino-5-(3-methylpyrrolidin-1-yl)benzoate?
The canonical SMILES for methyl 2-amino-5-(3-methylpyrrolidin-1-yl)benzoate is COC(=O)c1cc(N2CCC(C)C2)ccc1N.
What is the InChIKey of methyl 2-amino-5-(3-methylpyrrolidin-1-yl)benzoate?
The InChIKey is VSOCODAFVQXVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9-5-6-15(8-9)10-3-4-12(14)11(7-10)13(16)17-2/h3-4,7,9H,5-6,8,14H2,1-2H3.
What are the key properties of methyl 2-amino-5-(3-methylpyrrolidin-1-yl)benzoate?
methyl 2-amino-5-(3-methylpyrrolidin-1-yl)benzoate has a molecular weight of 234.30 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(3-methylpyrrolidin-1-yl)benzoate is sourced from PubChem (CID 55137340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).