methyl 4-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzoate

C14H20N2O2 — CID 82795731

IUPACmethyl 4-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N)c(N2CCC(C)(C)C2)c1
InChIInChI=1S/C14H20N2O2/c1-14(2)6-7-16(9-14)12-8-10(13(17)18-3)4-5-11(12)15/h4-5,8H,6-7,9,15H2,1-3H3
InChIKeyABRIOPSVXNBBLZ-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.29
Rot. Bonds2

About methyl 4-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzoate

methyl 4-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzoate (PubChem CID 82795731) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is methyl 4-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzoate
PubChem CID82795731
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Namemethyl 4-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N)c(N2CCC(C)(C)C2)c1
InChIInChI=1S/C14H20N2O2/c1-14(2)6-7-16(9-14)12-8-10(13(17)18-3)4-5-11(12)15/h4-5,8H,6-7,9,15H2,1-3H3
InChIKeyABRIOPSVXNBBLZ-UHFFFAOYSA-N
XLogP2.29
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.29
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

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CID 82785791
methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate
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methyl 4-amino-3-(4-tert-butylpiperazin-1-yl)benzoate
CID 82778063
methyl 4-amino-3-(3,4-dimethoxypyrrolidin-1-yl)benzoate
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methyl 4-amino-3-(2,3-dihydroindol-1-yl)benzoate
CID 82785876
methyl 4-amino-3-(4-ethyl-3-methylpiperazin-1-yl)benzoate
CID 82796254
methyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzoate
CID 62932235
methyl 4-amino-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate
CID 82790741
4-amino-3-(3-hydroxy-3-methylpyrrolidin-1-yl)-N,N-dimethylbenzamide
CID 103355273
methyl 3-(4-acetyloxy-4-methylpiperidin-1-yl)-4-methoxybenzoate
CID 166087355
ethyl 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
CID 107458181

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzoate?
The IUPAC name of methyl 4-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzoate (CID 82795731) is methyl 4-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzoate.
What is the SMILES notation for methyl 4-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzoate?
The canonical SMILES for methyl 4-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzoate is COC(=O)c1ccc(N)c(N2CCC(C)(C)C2)c1.
What is the InChIKey of methyl 4-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzoate?
The InChIKey is ABRIOPSVXNBBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14(2)6-7-16(9-14)12-8-10(13(17)18-3)4-5-11(12)15/h4-5,8H,6-7,9,15H2,1-3H3.
What are the key properties of methyl 4-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzoate?
methyl 4-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzoate has a molecular weight of 248.33 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzoate is sourced from PubChem (CID 82795731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).