methyl (2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate

C15H17NO3 — CID 15613973

IUPACmethyl (2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C15H17NO3/c1-19-15(18)13-8-5-11-16(13)14(17)10-9-12-6-3-2-4-7-12/h2-4,6-7,9-10,13H,5,8,11H2,1H3/b10-9+/t13-/m0/s1
InChIKeyDPIZRDMBBNDGAO-LXKVQUBZSA-N
MW259.31 g/mol
LogP1.86
Rot. Bonds3

About methyl (2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate (PubChem CID 15613973) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl (2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate
PubChem CID15613973
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Namemethyl (2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C15H17NO3/c1-19-15(18)13-8-5-11-16(13)14(17)10-9-12-6-3-2-4-7-12/h2-4,6-7,9-10,13H,5,8,11H2,1H3/b10-9+/t13-/m0/s1
InChIKeyDPIZRDMBBNDGAO-LXKVQUBZSA-N
XLogP1.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate (CID 15613973) is methyl (2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)/C=C/c1ccccc1.
What is the InChIKey of methyl (2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is DPIZRDMBBNDGAO-LXKVQUBZSA-N. The full InChI is InChI=1S/C15H17NO3/c1-19-15(18)13-8-5-11-16(13)14(17)10-9-12-6-3-2-4-7-12/h2-4,6-7,9-10,13H,5,8,11H2,1H3/b10-9+/t13-/m0/s1.
What are the key properties of methyl (2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 15613973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).