(2S)-1-[(2S)-2-ethenylpyrrolidin-1-yl]-2-(tritylamino)but-3-en-1-one

C29H30N2O — CID 15458419

IUPAC(2S)-1-[(2S)-2-ethenylpyrrolidin-1-yl]-2-(tritylamino)but-3-en-1-one
SMILESC=C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C=C
InChIInChI=1S/C29H30N2O/c1-3-26-21-14-22-31(26)28(32)27(4-2)30-29(23-15-8-5-9-16-23,24-17-10-6-11-18-24)25-19-12-7-13-20-25/h3-13,15-20,26-27,30H,1-2,14,21-22H2/t26-,27+/m1/s1
InChIKeyQAQJYIQGGDNMSF-SXOMAYOGSA-N
MW422.57 g/mol
LogP5.30
Rot. Bonds8

About (2S)-1-[(2S)-2-ethenylpyrrolidin-1-yl]-2-(tritylamino)but-3-en-1-one

(2S)-1-[(2S)-2-ethenylpyrrolidin-1-yl]-2-(tritylamino)but-3-en-1-one (PubChem CID 15458419) has the molecular formula C29H30N2O and a molecular weight of 422.57 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-ethenylpyrrolidin-1-yl]-2-(tritylamino)but-3-en-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-ethenylpyrrolidin-1-yl]-2-(tritylamino)but-3-en-1-one
PubChem CID15458419
Molecular FormulaC29H30N2O
Molecular Weight422.57 g/mol
Exact Mass422.24
IUPAC Name(2S)-1-[(2S)-2-ethenylpyrrolidin-1-yl]-2-(tritylamino)but-3-en-1-one
SMILESC=C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C=C
InChIInChI=1S/C29H30N2O/c1-3-26-21-14-22-31(26)28(32)27(4-2)30-29(23-15-8-5-9-16-23,24-17-10-6-11-18-24)25-19-12-7-13-20-25/h3-13,15-20,26-27,30H,1-2,14,21-22H2/t26-,27+/m1/s1
InChIKeyQAQJYIQGGDNMSF-SXOMAYOGSA-N
XLogP5.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-ethenylpyrrolidin-1-yl]-2-(tritylamino)but-3-en-1-one?
The IUPAC name of (2S)-1-[(2S)-2-ethenylpyrrolidin-1-yl]-2-(tritylamino)but-3-en-1-one (CID 15458419) is (2S)-1-[(2S)-2-ethenylpyrrolidin-1-yl]-2-(tritylamino)but-3-en-1-one.
What is the SMILES notation for (2S)-1-[(2S)-2-ethenylpyrrolidin-1-yl]-2-(tritylamino)but-3-en-1-one?
The canonical SMILES for (2S)-1-[(2S)-2-ethenylpyrrolidin-1-yl]-2-(tritylamino)but-3-en-1-one is C=C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C=C.
What is the InChIKey of (2S)-1-[(2S)-2-ethenylpyrrolidin-1-yl]-2-(tritylamino)but-3-en-1-one?
The InChIKey is QAQJYIQGGDNMSF-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H30N2O/c1-3-26-21-14-22-31(26)28(32)27(4-2)30-29(23-15-8-5-9-16-23,24-17-10-6-11-18-24)25-19-12-7-13-20-25/h3-13,15-20,26-27,30H,1-2,14,21-22H2/t26-,27+/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-ethenylpyrrolidin-1-yl]-2-(tritylamino)but-3-en-1-one?
(2S)-1-[(2S)-2-ethenylpyrrolidin-1-yl]-2-(tritylamino)but-3-en-1-one has a molecular weight of 422.57 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-ethenylpyrrolidin-1-yl]-2-(tritylamino)but-3-en-1-one is sourced from PubChem (CID 15458419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).