ethyl 1-(2-aminophenyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate

C14H20N2O3 — CID 68853998

IUPACethyl 1-(2-aminophenyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(CO)CCN(c2ccccc2N)C1
InChIInChI=1S/C14H20N2O3/c1-2-19-13(18)14(10-17)7-8-16(9-14)12-6-4-3-5-11(12)15/h3-6,17H,2,7-10,15H2,1H3
InChIKeyKOTUYPSVBHDVAY-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.02
Rot. Bonds4

About ethyl 1-(2-aminophenyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate

ethyl 1-(2-aminophenyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate (PubChem CID 68853998) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl 1-(2-aminophenyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-aminophenyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate
PubChem CID68853998
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Nameethyl 1-(2-aminophenyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(CO)CCN(c2ccccc2N)C1
InChIInChI=1S/C14H20N2O3/c1-2-19-13(18)14(10-17)7-8-16(9-14)12-6-4-3-5-11(12)15/h3-6,17H,2,7-10,15H2,1H3
InChIKeyKOTUYPSVBHDVAY-UHFFFAOYSA-N
XLogP1.02
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.02
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

1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate
CID 155818759
ethyl 1-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-8-carboxylate;hydrochloride
CID 157064125
ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate
CID 54443836
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
ethyl 3-(hydroxymethyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 59322203
ethyl 1-benzyl-3-(hydroxymethyl)-5-oxopyrrolidine-3-carboxylate
CID 83854421
ethyl (3R)-1-(2-methylsulfonylphenyl)-3-propan-2-ylpyrrolidine-3-carboxylate
CID 125139045
benzyl N-[1-(2-aminophenyl)-4-methylpiperidin-4-yl]carbamate
CID 68551535
tert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 89272008
ethyl 1-(4-aminophenyl)-4-phenylpiperidine-4-carboxylate;dihydrochloride
CID 23619800
ethyl 3-methyl-1-phenylazetidine-3-carboxylate
CID 134994378

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-aminophenyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-(2-aminophenyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate (CID 68853998) is ethyl 1-(2-aminophenyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-aminophenyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-aminophenyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate is CCOC(=O)C1(CO)CCN(c2ccccc2N)C1.
What is the InChIKey of ethyl 1-(2-aminophenyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate?
The InChIKey is KOTUYPSVBHDVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-19-13(18)14(10-17)7-8-16(9-14)12-6-4-3-5-11(12)15/h3-6,17H,2,7-10,15H2,1H3.
What are the key properties of ethyl 1-(2-aminophenyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate?
ethyl 1-(2-aminophenyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-aminophenyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 68853998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).