benzyl 3-ethenyl-4-methylidenepyrrolidine-1-carboxylate

C15H17NO2 — CID 14120784

IUPACbenzyl 3-ethenyl-4-methylidenepyrrolidine-1-carboxylate
SMILESC=CC1CN(C(=O)OCc2ccccc2)CC1=C
InChIInChI=1S/C15H17NO2/c1-3-14-10-16(9-12(14)2)15(17)18-11-13-7-5-4-6-8-13/h3-8,14H,1-2,9-11H2
InChIKeyNYXGINFRCXDUFJ-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.00
Rot. Bonds3

About benzyl 3-ethenyl-4-methylidenepyrrolidine-1-carboxylate

benzyl 3-ethenyl-4-methylidenepyrrolidine-1-carboxylate (PubChem CID 14120784) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is benzyl 3-ethenyl-4-methylidenepyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-ethenyl-4-methylidenepyrrolidine-1-carboxylate
PubChem CID14120784
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Namebenzyl 3-ethenyl-4-methylidenepyrrolidine-1-carboxylate
SMILESC=CC1CN(C(=O)OCc2ccccc2)CC1=C
InChIInChI=1S/C15H17NO2/c1-3-14-10-16(9-12(14)2)15(17)18-11-13-7-5-4-6-8-13/h3-8,14H,1-2,9-11H2
InChIKeyNYXGINFRCXDUFJ-UHFFFAOYSA-N
XLogP3.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 4-oxopiperidine-1-carboxylate
CID 643496
Benzyl 4-Hydroxy-1-piperidinecarboxylate
CID 2794620
Z-D-Prolinol
CID 5314177
3-[(Benzyloxy)methyl]-1-cyanopyrrolidine
CID 9899272
3,4-Dimethyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 237192
(S)-(+)-1-Cbz-3-pyrrolidinol
CID 13438604
Benzyl 3-hydroxypyrrolidine-1-carboxylate
CID 560953
1-N-Cbz-3-pyrrolidinone
CID 561203
benzyl N-(prop-2-en-1-yl)carbamate
CID 562279
Benzyl 3-pyrroline-1-carboxylate
CID 643471
Benzyl 4-bromotetrahydro-1(2H)-pyridinecarboxylate
CID 2776275
Benzyl 5,6-dihydropyridine-1(2H)-carboxylate
CID 11458613

Frequently Asked Questions

What is the IUPAC name of benzyl 3-ethenyl-4-methylidenepyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-ethenyl-4-methylidenepyrrolidine-1-carboxylate (CID 14120784) is benzyl 3-ethenyl-4-methylidenepyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-ethenyl-4-methylidenepyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-ethenyl-4-methylidenepyrrolidine-1-carboxylate is C=CC1CN(C(=O)OCc2ccccc2)CC1=C.
What is the InChIKey of benzyl 3-ethenyl-4-methylidenepyrrolidine-1-carboxylate?
The InChIKey is NYXGINFRCXDUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-3-14-10-16(9-12(14)2)15(17)18-11-13-7-5-4-6-8-13/h3-8,14H,1-2,9-11H2.
What are the key properties of benzyl 3-ethenyl-4-methylidenepyrrolidine-1-carboxylate?
benzyl 3-ethenyl-4-methylidenepyrrolidine-1-carboxylate has a molecular weight of 243.31 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-ethenyl-4-methylidenepyrrolidine-1-carboxylate is sourced from PubChem (CID 14120784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).