ethyl 2-[(6-phenylmethoxyiminocyclohexa-1,3-dien-1-yl)methyl]pyrrolidine-1-carboxylate

C21H26N2O3 — CID 87539181

IUPACethyl 2-[(6-phenylmethoxyiminocyclohexa-1,3-dien-1-yl)methyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCCC1CC1=CC=CCC1=NOCc1ccccc1
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/h3-7,9-11,19H,2,8,12-16H2,1H3
InChIKeyKNYMUUQXWOYHNA-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.46
Rot. Bonds6

About ethyl 2-[(6-phenylmethoxyiminocyclohexa-1,3-dien-1-yl)methyl]pyrrolidine-1-carboxylate

ethyl 2-[(6-phenylmethoxyiminocyclohexa-1,3-dien-1-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 87539181) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is ethyl 2-[(6-phenylmethoxyiminocyclohexa-1,3-dien-1-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(6-phenylmethoxyiminocyclohexa-1,3-dien-1-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID87539181
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Nameethyl 2-[(6-phenylmethoxyiminocyclohexa-1,3-dien-1-yl)methyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCCC1CC1=CC=CCC1=NOCc1ccccc1
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/h3-7,9-11,19H,2,8,12-16H2,1H3
InChIKeyKNYMUUQXWOYHNA-UHFFFAOYSA-N
XLogP4.46
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-phenylmethoxyiminocyclohexa-1,3-dien-1-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl 2-[(6-phenylmethoxyiminocyclohexa-1,3-dien-1-yl)methyl]pyrrolidine-1-carboxylate (CID 87539181) is ethyl 2-[(6-phenylmethoxyiminocyclohexa-1,3-dien-1-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 2-[(6-phenylmethoxyiminocyclohexa-1,3-dien-1-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 2-[(6-phenylmethoxyiminocyclohexa-1,3-dien-1-yl)methyl]pyrrolidine-1-carboxylate is CCOC(=O)N1CCCC1CC1=CC=CCC1=NOCc1ccccc1.
What is the InChIKey of ethyl 2-[(6-phenylmethoxyiminocyclohexa-1,3-dien-1-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is KNYMUUQXWOYHNA-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/h3-7,9-11,19H,2,8,12-16H2,1H3.
What are the key properties of ethyl 2-[(6-phenylmethoxyiminocyclohexa-1,3-dien-1-yl)methyl]pyrrolidine-1-carboxylate?
ethyl 2-[(6-phenylmethoxyiminocyclohexa-1,3-dien-1-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-phenylmethoxyiminocyclohexa-1,3-dien-1-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 87539181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).