benzyl (2R,4R,5S)-5-ethenyl-4-formyl-1-prop-2-enylpyrrolidine-2-carboxylate

C18H21NO3 — CID 11208782

IUPACbenzyl (2R,4R,5S)-5-ethenyl-4-formyl-1-prop-2-enylpyrrolidine-2-carboxylate
SMILESC=CCN1[C@@H](C(=O)OCc2ccccc2)C[C@@H](C=O)[C@@H]1C=C
InChIInChI=1S/C18H21NO3/c1-3-10-19-16(4-2)15(12-20)11-17(19)18(21)22-13-14-8-6-5-7-9-14/h3-9,12,15-17H,1-2,10-11,13H2/t15-,16-,17+/m0/s1
InChIKeyNQUYNOJMHJODPJ-YESZJQIVSA-N
MW299.37 g/mol
LogP2.36
Rot. Bonds7

About benzyl (2R,4R,5S)-5-ethenyl-4-formyl-1-prop-2-enylpyrrolidine-2-carboxylate

benzyl (2R,4R,5S)-5-ethenyl-4-formyl-1-prop-2-enylpyrrolidine-2-carboxylate (PubChem CID 11208782) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is benzyl (2R,4R,5S)-5-ethenyl-4-formyl-1-prop-2-enylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4R,5S)-5-ethenyl-4-formyl-1-prop-2-enylpyrrolidine-2-carboxylate
PubChem CID11208782
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namebenzyl (2R,4R,5S)-5-ethenyl-4-formyl-1-prop-2-enylpyrrolidine-2-carboxylate
SMILESC=CCN1[C@@H](C(=O)OCc2ccccc2)C[C@@H](C=O)[C@@H]1C=C
InChIInChI=1S/C18H21NO3/c1-3-10-19-16(4-2)15(12-20)11-17(19)18(21)22-13-14-8-6-5-7-9-14/h3-9,12,15-17H,1-2,10-11,13H2/t15-,16-,17+/m0/s1
InChIKeyNQUYNOJMHJODPJ-YESZJQIVSA-N
XLogP2.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (2R,4R,5S)-5-ethenyl-4-formyl-1-prop-2-enylpyrrolidine-2-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

dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
benzyl (3S,4R)-3-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 89090444
benzyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 14759715
tert-butyl (2R,4R,5S)-4-(acetyloxymethyl)-1-benzyl-5-ethenylpyrrolidine-2-carboxylate
CID 12042087
(2S,4R)-4-[(2-oxo-2-prop-2-enoxyethyl)amino]-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 66871293
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
benzyl carbamate;cyclohexanecarbaldehyde
CID 142103337
benzyl 1-tritylaziridine-2-carboxylate
CID 13191985
tert-butyl (2R,5S)-1-benzyl-5-ethenyl-4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 11415866
benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate
CID 58473027
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4R,5S)-5-ethenyl-4-formyl-1-prop-2-enylpyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2R,4R,5S)-5-ethenyl-4-formyl-1-prop-2-enylpyrrolidine-2-carboxylate (CID 11208782) is benzyl (2R,4R,5S)-5-ethenyl-4-formyl-1-prop-2-enylpyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2R,4R,5S)-5-ethenyl-4-formyl-1-prop-2-enylpyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2R,4R,5S)-5-ethenyl-4-formyl-1-prop-2-enylpyrrolidine-2-carboxylate is C=CCN1[C@@H](C(=O)OCc2ccccc2)C[C@@H](C=O)[C@@H]1C=C.
What is the InChIKey of benzyl (2R,4R,5S)-5-ethenyl-4-formyl-1-prop-2-enylpyrrolidine-2-carboxylate?
The InChIKey is NQUYNOJMHJODPJ-YESZJQIVSA-N. The full InChI is InChI=1S/C18H21NO3/c1-3-10-19-16(4-2)15(12-20)11-17(19)18(21)22-13-14-8-6-5-7-9-14/h3-9,12,15-17H,1-2,10-11,13H2/t15-,16-,17+/m0/s1.
What are the key properties of benzyl (2R,4R,5S)-5-ethenyl-4-formyl-1-prop-2-enylpyrrolidine-2-carboxylate?
benzyl (2R,4R,5S)-5-ethenyl-4-formyl-1-prop-2-enylpyrrolidine-2-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4R,5S)-5-ethenyl-4-formyl-1-prop-2-enylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11208782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).