methyl (2R,3S)-3-ethenyl-2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate

C16H21NO3 — CID 101060305

IUPACmethyl (2R,3S)-3-ethenyl-2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate
SMILESC=C[C@@H]1CCN(C)[C@@]1(C(=O)OC)c1ccc(OC)cc1
InChIInChI=1S/C16H21NO3/c1-5-12-10-11-17(2)16(12,15(18)20-4)13-6-8-14(19-3)9-7-13/h5-9,12H,1,10-11H2,2-4H3/t12-,16-/m1/s1
InChIKeyXQELXKYFSNEETI-MLGOLLRUSA-N
MW275.35 g/mol
LogP2.20
Rot. Bonds4

About methyl (2R,3S)-3-ethenyl-2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate

methyl (2R,3S)-3-ethenyl-2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate (PubChem CID 101060305) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl (2R,3S)-3-ethenyl-2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-ethenyl-2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate
PubChem CID101060305
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl (2R,3S)-3-ethenyl-2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate
SMILESC=C[C@@H]1CCN(C)[C@@]1(C(=O)OC)c1ccc(OC)cc1
InChIInChI=1S/C16H21NO3/c1-5-12-10-11-17(2)16(12,15(18)20-4)13-6-8-14(19-3)9-7-13/h5-9,12H,1,10-11H2,2-4H3/t12-,16-/m1/s1
InChIKeyXQELXKYFSNEETI-MLGOLLRUSA-N
XLogP2.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 101031556
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CID 101031534
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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-ethenyl-2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-ethenyl-2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate (CID 101060305) is methyl (2R,3S)-3-ethenyl-2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-ethenyl-2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-ethenyl-2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate is C=C[C@@H]1CCN(C)[C@@]1(C(=O)OC)c1ccc(OC)cc1.
What is the InChIKey of methyl (2R,3S)-3-ethenyl-2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate?
The InChIKey is XQELXKYFSNEETI-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H21NO3/c1-5-12-10-11-17(2)16(12,15(18)20-4)13-6-8-14(19-3)9-7-13/h5-9,12H,1,10-11H2,2-4H3/t12-,16-/m1/s1.
What are the key properties of methyl (2R,3S)-3-ethenyl-2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate?
methyl (2R,3S)-3-ethenyl-2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-ethenyl-2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 101060305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).