ethyl 2-[[2-(phenylmethoxyamino)phenyl]methyl]pyrrolidine-1-carboxylate

C21H26N2O3 — CID 91224480

IUPACethyl 2-[[2-(phenylmethoxyamino)phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCCC1Cc1ccccc1NOCc1ccccc1
InChIInChI=1S/C21H26N2O3/c1-2-25-21(24)23-14-8-12-19(23)15-18-11-6-7-13-20(18)22-26-16-17-9-4-3-5-10-17/h3-7,9-11,13,19,22H,2,8,12,14-16H2,1H3
InChIKeyXQKXRKGGNDJONK-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.39
Rot. Bonds7

About ethyl 2-[[2-(phenylmethoxyamino)phenyl]methyl]pyrrolidine-1-carboxylate

ethyl 2-[[2-(phenylmethoxyamino)phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 91224480) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is ethyl 2-[[2-(phenylmethoxyamino)phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(phenylmethoxyamino)phenyl]methyl]pyrrolidine-1-carboxylate
PubChem CID91224480
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Nameethyl 2-[[2-(phenylmethoxyamino)phenyl]methyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCCC1Cc1ccccc1NOCc1ccccc1
InChIInChI=1S/C21H26N2O3/c1-2-25-21(24)23-14-8-12-19(23)15-18-11-6-7-13-20(18)22-26-16-17-9-4-3-5-10-17/h3-7,9-11,13,19,22H,2,8,12,14-16H2,1H3
InChIKeyXQKXRKGGNDJONK-UHFFFAOYSA-N
XLogP4.39
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-(phenylmethoxyamino)phenyl]methyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzyl 3-(2-aminoethyl)-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 394097
US9828339, Example 6
CID 117852192
US9828339, Example 32
CID 117852105
Benzyl 3-methyl-2,3-dihydroindole-1-carboxylate
CID 10858460
Benzyl 3-(2-aminoethyl)-2,3-dihydroindole-1-carboxylate
CID 394098
(4-fluorophenyl)methyl N-[2-(3-aminophenyl)ethyl]-N-tert-butylcarbamate
CID 123377912
3-[(2-Aminophenyl)methyl]-5-(2-fluorophenyl)-5-methyl-1,3-oxazolidin-2-one
CID 140104077
benzyl 4-(2-azidophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134949953
benzyl (2S)-2-methyl-2,3-dihydroindole-1-carboxylate
CID 134956040
Benzyl 4-[(2-aminophenyl)methylamino]piperidine-1-carboxylate
CID 21831099
benzyl N-[6-[ethyl-[(2-nitrophenyl)methyl]amino]hexyl]carbamate
CID 23625497
benzyl (2R,4S)-4-acetamido-2-[(2-nitrophenyl)methyl]piperidine-1-carboxylate
CID 53670697

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(phenylmethoxyamino)phenyl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl 2-[[2-(phenylmethoxyamino)phenyl]methyl]pyrrolidine-1-carboxylate (CID 91224480) is ethyl 2-[[2-(phenylmethoxyamino)phenyl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(phenylmethoxyamino)phenyl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 2-[[2-(phenylmethoxyamino)phenyl]methyl]pyrrolidine-1-carboxylate is CCOC(=O)N1CCCC1Cc1ccccc1NOCc1ccccc1.
What is the InChIKey of ethyl 2-[[2-(phenylmethoxyamino)phenyl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is XQKXRKGGNDJONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-2-25-21(24)23-14-8-12-19(23)15-18-11-6-7-13-20(18)22-26-16-17-9-4-3-5-10-17/h3-7,9-11,13,19,22H,2,8,12,14-16H2,1H3.
What are the key properties of ethyl 2-[[2-(phenylmethoxyamino)phenyl]methyl]pyrrolidine-1-carboxylate?
ethyl 2-[[2-(phenylmethoxyamino)phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(phenylmethoxyamino)phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91224480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).