benzyl (2S)-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate

C16H21NO3 — CID 12046407

IUPACbenzyl (2S)-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate
SMILESCOC/C=C/[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO3/c1-19-12-6-10-15-9-5-11-17(15)16(18)20-13-14-7-3-2-4-8-14/h2-4,6-8,10,15H,5,9,11-13H2,1H3/b10-6+/t15-/m0/s1
InChIKeyIEYIKLPYDBNAJZ-WGPYJDKQSA-N
MW275.35 g/mol
LogP2.99
Rot. Bonds5

About benzyl (2S)-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 12046407) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is benzyl (2S)-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID12046407
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namebenzyl (2S)-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate
SMILESCOC/C=C/[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO3/c1-19-12-6-10-15-9-5-11-17(15)16(18)20-13-14-7-3-2-4-8-14/h2-4,6-8,10,15H,5,9,11-13H2,1H3/b10-6+/t15-/m0/s1
InChIKeyIEYIKLPYDBNAJZ-WGPYJDKQSA-N
XLogP2.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.99
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

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CID 139725156
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
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CID 101038867
benzyl 2,4-dimethylazepane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate (CID 12046407) is benzyl (2S)-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate is COC/C=C/[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is IEYIKLPYDBNAJZ-WGPYJDKQSA-N. The full InChI is InChI=1S/C16H21NO3/c1-19-12-6-10-15-9-5-11-17(15)16(18)20-13-14-7-3-2-4-8-14/h2-4,6-8,10,15H,5,9,11-13H2,1H3/b10-6+/t15-/m0/s1.
What are the key properties of benzyl (2S)-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(E)-3-methoxyprop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 12046407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).