ethyl 3-ethenyl-1-methyl-3-phenylpyrrolidine-2-carboxylate

C16H21NO2 — CID 11357399

IUPACethyl 3-ethenyl-1-methyl-3-phenylpyrrolidine-2-carboxylate
SMILESC=CC1(c2ccccc2)CCN(C)C1C(=O)OCC
InChIInChI=1S/C16H21NO2/c1-4-16(13-9-7-6-8-10-13)11-12-17(3)14(16)15(18)19-5-2/h4,6-10,14H,1,5,11-12H2,2-3H3
InChIKeyCSATWRANMVDXLC-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.38
Rot. Bonds4

About ethyl 3-ethenyl-1-methyl-3-phenylpyrrolidine-2-carboxylate

ethyl 3-ethenyl-1-methyl-3-phenylpyrrolidine-2-carboxylate (PubChem CID 11357399) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl 3-ethenyl-1-methyl-3-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethenyl-1-methyl-3-phenylpyrrolidine-2-carboxylate
PubChem CID11357399
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nameethyl 3-ethenyl-1-methyl-3-phenylpyrrolidine-2-carboxylate
SMILESC=CC1(c2ccccc2)CCN(C)C1C(=O)OCC
InChIInChI=1S/C16H21NO2/c1-4-16(13-9-7-6-8-10-13)11-12-17(3)14(16)15(18)19-5-2/h4,6-10,14H,1,5,11-12H2,2-3H3
InChIKeyCSATWRANMVDXLC-UHFFFAOYSA-N
XLogP2.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S)-4-ethenyl-2-hydroxy-4-methyl-2-phenyloxolane-3-carboxylate
CID 135054570
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CID 158468057
trans-diethyl (1S,2S)-3-phenyl-3-piperidin-1-ylcyclopropane-1,2-dicarboxylate
CID 102389050
ethyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 154734195
diethyl 5-hydroxy-1,6-dimethyl-5-phenylpiperidine-3,4-dicarboxylate
CID 75011540
cis-ethyl (1R,2S)-2-carbamoyl-2-phenylcyclopropane-1-carboxylate
CID 121371274
cis-ethyl (1R,2S)-2-acetyl-2-phenylcyclopropane-1-carboxylate
CID 90361588
ethyl (1R)-1-ethenyl-10-methyl-10-azatetracyclo[9.3.1.02,7.09,14]pentadeca-2,4,6-triene-12-carboxylate
CID 70593949
ethyl 1-methyl-3-phenylpyrrolidine-3-carboxylate
CID 154105831
ethyl 4-formyl-4-phenyl-2,3-dihydro-1H-naphthalene-1-carboxylate
CID 143660041
cis-ethyl (1R,2S)-2-[(E)-oct-1-enyl]-2-phenylcyclopropane-1-carboxylate
CID 102475400
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CID 97357628

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethenyl-1-methyl-3-phenylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl 3-ethenyl-1-methyl-3-phenylpyrrolidine-2-carboxylate (CID 11357399) is ethyl 3-ethenyl-1-methyl-3-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 3-ethenyl-1-methyl-3-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 3-ethenyl-1-methyl-3-phenylpyrrolidine-2-carboxylate is C=CC1(c2ccccc2)CCN(C)C1C(=O)OCC.
What is the InChIKey of ethyl 3-ethenyl-1-methyl-3-phenylpyrrolidine-2-carboxylate?
The InChIKey is CSATWRANMVDXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-4-16(13-9-7-6-8-10-13)11-12-17(3)14(16)15(18)19-5-2/h4,6-10,14H,1,5,11-12H2,2-3H3.
What are the key properties of ethyl 3-ethenyl-1-methyl-3-phenylpyrrolidine-2-carboxylate?
ethyl 3-ethenyl-1-methyl-3-phenylpyrrolidine-2-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethenyl-1-methyl-3-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11357399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).