ethyl 1-acetyl-4-(4-aminophenyl)pyrrolidine-3-carboxylate

C15H20N2O3 — CID 54057222

IUPACethyl 1-acetyl-4-(4-aminophenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(C(C)=O)CC1c1ccc(N)cc1
InChIInChI=1S/C15H20N2O3/c1-3-20-15(19)14-9-17(10(2)18)8-13(14)11-4-6-12(16)7-5-11/h4-7,13-14H,3,8-9,16H2,1-2H3
InChIKeyLXCFTZSOBBMUMH-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.39
Rot. Bonds3

About ethyl 1-acetyl-4-(4-aminophenyl)pyrrolidine-3-carboxylate

ethyl 1-acetyl-4-(4-aminophenyl)pyrrolidine-3-carboxylate (PubChem CID 54057222) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is ethyl 1-acetyl-4-(4-aminophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyl-4-(4-aminophenyl)pyrrolidine-3-carboxylate
PubChem CID54057222
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Nameethyl 1-acetyl-4-(4-aminophenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(C(C)=O)CC1c1ccc(N)cc1
InChIInChI=1S/C15H20N2O3/c1-3-20-15(19)14-9-17(10(2)18)8-13(14)11-4-6-12(16)7-5-11/h4-7,13-14H,3,8-9,16H2,1-2H3
InChIKeyLXCFTZSOBBMUMH-UHFFFAOYSA-N
XLogP1.39
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.39
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

(3S,4R)-1-acetyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide
CID 110082220
ethyl 4-(4-bromophenyl)-1-(2-fluoroethyl)pyrrolidine-3-carboxylate
CID 59454193
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
ethyl 4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 10978362
ethyl (3R)-3-(4-fluorophenyl)-1-methylpiperidine-4-carboxylate
CID 171400750
1-O-tert-butyl 4-O-ethyl (3S,4R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidine-1,4-dicarboxylate
CID 170286654
3-O-ethyl 1-O-(2-phenyl-1,3-dioxan-5-yl) (3R,4S)-4-(4-bromophenyl)pyrrolidine-1,3-dicarboxylate
CID 11627526
ethyl 2-(4-cyclohexylphenyl)cyclopropane-1-carboxylate
CID 70420444
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(4-phenylphenyl)piperidine-1,3-dicarboxylate
CID 68542237
(3R,4S)-1-acetyl-4-[4-[[[4-(ethoxymethyl)benzoyl]-methylamino]methyl]phenyl]pyrrolidine-3-carboxamide
CID 92620250
ethyl 4-(4-bromo-3-fluorophenyl)-1-methylpyrrolidine-3-carboxylate
CID 59454260
(3S,4R)-1-acetyl-N,N-dimethyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide
CID 66509976

Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyl-4-(4-aminophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-acetyl-4-(4-aminophenyl)pyrrolidine-3-carboxylate (CID 54057222) is ethyl 1-acetyl-4-(4-aminophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-acetyl-4-(4-aminophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-acetyl-4-(4-aminophenyl)pyrrolidine-3-carboxylate is CCOC(=O)C1CN(C(C)=O)CC1c1ccc(N)cc1.
What is the InChIKey of ethyl 1-acetyl-4-(4-aminophenyl)pyrrolidine-3-carboxylate?
The InChIKey is LXCFTZSOBBMUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-3-20-15(19)14-9-17(10(2)18)8-13(14)11-4-6-12(16)7-5-11/h4-7,13-14H,3,8-9,16H2,1-2H3.
What are the key properties of ethyl 1-acetyl-4-(4-aminophenyl)pyrrolidine-3-carboxylate?
ethyl 1-acetyl-4-(4-aminophenyl)pyrrolidine-3-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-4-(4-aminophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 54057222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).