methyl 3-amino-2-(3-propylpyrrolidin-1-yl)benzoate

C15H22N2O2 — CID 113418468

IUPACmethyl 3-amino-2-(3-propylpyrrolidin-1-yl)benzoate
SMILESCCCC1CCN(c2c(N)cccc2C(=O)OC)C1
InChIInChI=1S/C15H22N2O2/c1-3-5-11-8-9-17(10-11)14-12(15(18)19-2)6-4-7-13(14)16/h4,6-7,11H,3,5,8-10,16H2,1-2H3
InChIKeyVDICGRNGRDOOJB-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.68
Rot. Bonds4

About methyl 3-amino-2-(3-propylpyrrolidin-1-yl)benzoate

methyl 3-amino-2-(3-propylpyrrolidin-1-yl)benzoate (PubChem CID 113418468) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl 3-amino-2-(3-propylpyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(3-propylpyrrolidin-1-yl)benzoate
PubChem CID113418468
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Namemethyl 3-amino-2-(3-propylpyrrolidin-1-yl)benzoate
SMILESCCCC1CCN(c2c(N)cccc2C(=O)OC)C1
InChIInChI=1S/C15H22N2O2/c1-3-5-11-8-9-17(10-11)14-12(15(18)19-2)6-4-7-13(14)16/h4,6-7,11H,3,5,8-10,16H2,1-2H3
InChIKeyVDICGRNGRDOOJB-UHFFFAOYSA-N
XLogP2.68
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.68
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 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 112577545
ethyl 3-amino-2-(4-ethylpiperidin-1-yl)benzoate
CID 115934299
ethyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 115933779
methyl 3-amino-2-(2-methylmorpholin-4-yl)benzoate
CID 112577662
methyl 3-amino-2-morpholin-4-ylbenzoate
CID 112577589
tert-butyl 4-(2-amino-6-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate
CID 171118446
3-amino-2-(3-hydroxy-4-methylpiperidin-1-yl)benzamide
CID 102964134
(2-amino-6-methylphenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 113416766
methyl 3-amino-2-[2-(hydroxymethyl)azepan-1-yl]benzoate
CID 116636830
methyl 2-amino-3-(4-ethylazepan-1-yl)benzoate
CID 115546284
methyl 2-[4-(2-aminoethyl)piperidin-1-yl]benzoate
CID 117003563
methyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]benzoate
CID 64598858

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(3-propylpyrrolidin-1-yl)benzoate?
The IUPAC name of methyl 3-amino-2-(3-propylpyrrolidin-1-yl)benzoate (CID 113418468) is methyl 3-amino-2-(3-propylpyrrolidin-1-yl)benzoate.
What is the SMILES notation for methyl 3-amino-2-(3-propylpyrrolidin-1-yl)benzoate?
The canonical SMILES for methyl 3-amino-2-(3-propylpyrrolidin-1-yl)benzoate is CCCC1CCN(c2c(N)cccc2C(=O)OC)C1.
What is the InChIKey of methyl 3-amino-2-(3-propylpyrrolidin-1-yl)benzoate?
The InChIKey is VDICGRNGRDOOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-3-5-11-8-9-17(10-11)14-12(15(18)19-2)6-4-7-13(14)16/h4,6-7,11H,3,5,8-10,16H2,1-2H3.
What are the key properties of methyl 3-amino-2-(3-propylpyrrolidin-1-yl)benzoate?
methyl 3-amino-2-(3-propylpyrrolidin-1-yl)benzoate has a molecular weight of 262.35 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(3-propylpyrrolidin-1-yl)benzoate is sourced from PubChem (CID 113418468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).