cyclohexa-1,5-dien-1-ylmethyl 2-formylpyrrolidine-1-carboxylate

C13H17NO3 — CID 142850854

IUPACcyclohexa-1,5-dien-1-ylmethyl 2-formylpyrrolidine-1-carboxylate
SMILESO=CC1CCCN1C(=O)OCC1=CCCC=C1
InChIInChI=1S/C13H17NO3/c15-9-12-7-4-8-14(12)13(16)17-10-11-5-2-1-3-6-11/h2,5-6,9,12H,1,3-4,7-8,10H2
InChIKeyMBOUDQWYEGAPAA-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.06
Rot. Bonds3

About cyclohexa-1,5-dien-1-ylmethyl 2-formylpyrrolidine-1-carboxylate

cyclohexa-1,5-dien-1-ylmethyl 2-formylpyrrolidine-1-carboxylate (PubChem CID 142850854) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-ylmethyl 2-formylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-ylmethyl 2-formylpyrrolidine-1-carboxylate
PubChem CID142850854
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namecyclohexa-1,5-dien-1-ylmethyl 2-formylpyrrolidine-1-carboxylate
SMILESO=CC1CCCN1C(=O)OCC1=CCCC=C1
InChIInChI=1S/C13H17NO3/c15-9-12-7-4-8-14(12)13(16)17-10-11-5-2-1-3-6-11/h2,5-6,9,12H,1,3-4,7-8,10H2
InChIKeyMBOUDQWYEGAPAA-UHFFFAOYSA-N
XLogP2.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze cyclohexa-1,5-dien-1-ylmethyl 2-formylpyrrolidine-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

cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate
CID 143395298
butyl 2-formylpyrrolidine-1-carboxylate
CID 54059986
benzyl (2R)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 7102093
benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;2-methylpropanoic acid
CID 87136201
cyclohexa-1,5-dien-1-ylmethyl 5-methylpiperidine-2-carboxylate
CID 145375430
cyclohexa-1,5-dien-1-ylmethyl 1-(hydroxymethyl)cyclopropane-1-carboxylate
CID 143746438
1-butanoylpyrrolidine-2-carbaldehyde
CID 19783440
1-(2-methylsulfanylacetyl)pyrrolidine-2-carbaldehyde
CID 14192042
1-O-(cyclohexa-1,5-dien-1-ylmethyl) 2-O-methyl (2S,4R)-4-hydroxy-4-(4-phenylphenyl)pyrrolidine-1,2-dicarboxylate
CID 70299799
(1-deuterio-2-methylpropan-2-yl) (2S)-2-formylpyrrolidine-1-carboxylate
CID 141124477
(2R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbaldehyde
CID 91416761
tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-ylmethyl 2-formylpyrrolidine-1-carboxylate?
The IUPAC name of cyclohexa-1,5-dien-1-ylmethyl 2-formylpyrrolidine-1-carboxylate (CID 142850854) is cyclohexa-1,5-dien-1-ylmethyl 2-formylpyrrolidine-1-carboxylate.
What is the SMILES notation for cyclohexa-1,5-dien-1-ylmethyl 2-formylpyrrolidine-1-carboxylate?
The canonical SMILES for cyclohexa-1,5-dien-1-ylmethyl 2-formylpyrrolidine-1-carboxylate is O=CC1CCCN1C(=O)OCC1=CCCC=C1.
What is the InChIKey of cyclohexa-1,5-dien-1-ylmethyl 2-formylpyrrolidine-1-carboxylate?
The InChIKey is MBOUDQWYEGAPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c15-9-12-7-4-8-14(12)13(16)17-10-11-5-2-1-3-6-11/h2,5-6,9,12H,1,3-4,7-8,10H2.
What are the key properties of cyclohexa-1,5-dien-1-ylmethyl 2-formylpyrrolidine-1-carboxylate?
cyclohexa-1,5-dien-1-ylmethyl 2-formylpyrrolidine-1-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-ylmethyl 2-formylpyrrolidine-1-carboxylate is sourced from PubChem (CID 142850854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).