ethyl 3-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoate

C15H22N2O3 — CID 114799438

IUPACethyl 3-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCC(CCO)C2)c(N)c1
InChIInChI=1S/C15H22N2O3/c1-2-20-15(19)12-3-4-14(13(16)9-12)17-7-5-11(10-17)6-8-18/h3-4,9,11,18H,2,5-8,10,16H2,1H3
InChIKeyUKAKHPFIPINADN-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.65
Rot. Bonds5

About ethyl 3-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoate

ethyl 3-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoate (PubChem CID 114799438) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl 3-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoate
PubChem CID114799438
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Nameethyl 3-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCC(CCO)C2)c(N)c1
InChIInChI=1S/C15H22N2O3/c1-2-20-15(19)12-3-4-14(13(16)9-12)17-7-5-11(10-17)6-8-18/h3-4,9,11,18H,2,5-8,10,16H2,1H3
InChIKeyUKAKHPFIPINADN-UHFFFAOYSA-N
XLogP1.65
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.65
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-4-[3-(methoxymethyl)piperidin-1-yl]benzoate
CID 106588291
ethyl 3-amino-4-[(3R)-3-methylpiperidin-1-yl]benzoate
CID 86319022
ethyl 6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]pyridine-3-carboxylate
CID 115657940
methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311117
3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide
CID 64571235
3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylbenzamide
CID 82999420
ethyl 4-amino-3-[4-(dimethylamino)piperidin-1-yl]benzoate
CID 82777264
ethyl 3-amino-4-[(2R)-2-ethylpiperidin-1-yl]benzoate
CID 86319026
ethyl 3-fluoro-4-(3-methoxypyrrolidin-1-yl)benzoate
CID 146335739
ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate
CID 82796275
2-[1-(3,4-diaminophenyl)pyrrolidin-3-yl]ethanol
CID 106751244
2-[1-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]ethanol
CID 117028465

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 3-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoate (CID 114799438) is ethyl 3-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 3-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 3-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCC(CCO)C2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoate?
The InChIKey is UKAKHPFIPINADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-2-20-15(19)12-3-4-14(13(16)9-12)17-7-5-11(10-17)6-8-18/h3-4,9,11,18H,2,5-8,10,16H2,1H3.
What are the key properties of ethyl 3-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoate?
ethyl 3-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoate has a molecular weight of 278.35 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 114799438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).