ethyl 3-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoate

C14H20N2O3 — CID 103357703

IUPACethyl 3-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoate
SMILESCCOC(=O)c1cccc(N)c1N1CCC(C)(O)C1
InChIInChI=1S/C14H20N2O3/c1-3-19-13(17)10-5-4-6-11(15)12(10)16-8-7-14(2,18)9-16/h4-6,18H,3,7-9,15H2,1-2H3
InChIKeyDCNUODGSNYNWFB-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.41
Rot. Bonds3

About ethyl 3-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoate

ethyl 3-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoate (PubChem CID 103357703) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl 3-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoate
PubChem CID103357703
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Nameethyl 3-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoate
SMILESCCOC(=O)c1cccc(N)c1N1CCC(C)(O)C1
InChIInChI=1S/C14H20N2O3/c1-3-19-13(17)10-5-4-6-11(15)12(10)16-8-7-14(2,18)9-16/h4-6,18H,3,7-9,15H2,1-2H3
InChIKeyDCNUODGSNYNWFB-UHFFFAOYSA-N
XLogP1.41
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-2-(3,3-diethylpyrrolidin-1-yl)benzoate
CID 115935311
ethyl 3-amino-2-(4-ethylpiperidin-1-yl)benzoate
CID 115934299
ethyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 115933779
ethyl 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-methylquinoline-3-carboxylate
CID 133410698
ethyl 3-amino-2-(2-ethylmorpholin-4-yl)benzoate
CID 115934170
3-amino-2-(4,4-dimethylpiperidin-1-yl)benzoic acid
CID 112578849
ethyl 6-fluoro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-8-methylquinoline-3-carboxylate
CID 133410718
ethyl 3-methyl-2-pyrrolidin-1-ylbenzoate
CID 168513962
ethyl 5-amino-2-(4-hydroxy-4-methylazepan-1-yl)benzoate
CID 107407268
ethyl 3-amino-2-(4-hydroxy-4-methylazepan-1-yl)pyridine-4-carboxylate
CID 107407274
ethyl 2-amino-5-(4,4-dimethylpiperidin-1-yl)benzoate
CID 62932234
ethyl 3-amino-2-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate
CID 112579471

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoate?
The IUPAC name of ethyl 3-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoate (CID 103357703) is ethyl 3-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoate.
What is the SMILES notation for ethyl 3-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoate?
The canonical SMILES for ethyl 3-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoate is CCOC(=O)c1cccc(N)c1N1CCC(C)(O)C1.
What is the InChIKey of ethyl 3-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoate?
The InChIKey is DCNUODGSNYNWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-3-19-13(17)10-5-4-6-11(15)12(10)16-8-7-14(2,18)9-16/h4-6,18H,3,7-9,15H2,1-2H3.
What are the key properties of ethyl 3-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoate?
ethyl 3-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoate has a molecular weight of 264.32 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzoate is sourced from PubChem (CID 103357703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).