1-[(3R,4S)-3-methyl-4-(3-trimethylsilylprop-1-en-2-yl)-3,4-dihydro-2H-pyrrol-5-yl]propan-1-one

C14H25NOSi — CID 10586873

IUPAC1-[(3R,4S)-3-methyl-4-(3-trimethylsilylprop-1-en-2-yl)-3,4-dihydro-2H-pyrrol-5-yl]propan-1-one
SMILESC=C(C[Si](C)(C)C)[C@H]1C(C(=O)CC)=NC[C@@H]1C
InChIInChI=1S/C14H25NOSi/c1-7-12(16)14-13(10(2)8-15-14)11(3)9-17(4,5)6/h10,13H,3,7-9H2,1-2,4-6H3/t10-,13-/m0/s1
InChIKeySRQVVUCIEFDBSM-GWCFXTLKSA-N
MW251.45 g/mol
LogP3.57
Rot. Bonds5

About 1-[(3R,4S)-3-methyl-4-(3-trimethylsilylprop-1-en-2-yl)-3,4-dihydro-2H-pyrrol-5-yl]propan-1-one

1-[(3R,4S)-3-methyl-4-(3-trimethylsilylprop-1-en-2-yl)-3,4-dihydro-2H-pyrrol-5-yl]propan-1-one (PubChem CID 10586873) has the molecular formula C14H25NOSi and a molecular weight of 251.45 g/mol. Its IUPAC name is 1-[(3R,4S)-3-methyl-4-(3-trimethylsilylprop-1-en-2-yl)-3,4-dihydro-2H-pyrrol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-methyl-4-(3-trimethylsilylprop-1-en-2-yl)-3,4-dihydro-2H-pyrrol-5-yl]propan-1-one
PubChem CID10586873
Molecular FormulaC14H25NOSi
Molecular Weight251.45 g/mol
Exact Mass251.17
IUPAC Name1-[(3R,4S)-3-methyl-4-(3-trimethylsilylprop-1-en-2-yl)-3,4-dihydro-2H-pyrrol-5-yl]propan-1-one
SMILESC=C(C[Si](C)(C)C)[C@H]1C(C(=O)CC)=NC[C@@H]1C
InChIInChI=1S/C14H25NOSi/c1-7-12(16)14-13(10(2)8-15-14)11(3)9-17(4,5)6/h10,13H,3,7-9H2,1-2,4-6H3/t10-,13-/m0/s1
InChIKeySRQVVUCIEFDBSM-GWCFXTLKSA-N
XLogP3.57
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-methyl-4-(3-trimethylsilylprop-1-en-2-yl)-3,4-dihydro-2H-pyrrol-5-yl]propan-1-one?
The IUPAC name of 1-[(3R,4S)-3-methyl-4-(3-trimethylsilylprop-1-en-2-yl)-3,4-dihydro-2H-pyrrol-5-yl]propan-1-one (CID 10586873) is 1-[(3R,4S)-3-methyl-4-(3-trimethylsilylprop-1-en-2-yl)-3,4-dihydro-2H-pyrrol-5-yl]propan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-methyl-4-(3-trimethylsilylprop-1-en-2-yl)-3,4-dihydro-2H-pyrrol-5-yl]propan-1-one?
The canonical SMILES for 1-[(3R,4S)-3-methyl-4-(3-trimethylsilylprop-1-en-2-yl)-3,4-dihydro-2H-pyrrol-5-yl]propan-1-one is C=C(C[Si](C)(C)C)[C@H]1C(C(=O)CC)=NC[C@@H]1C.
What is the InChIKey of 1-[(3R,4S)-3-methyl-4-(3-trimethylsilylprop-1-en-2-yl)-3,4-dihydro-2H-pyrrol-5-yl]propan-1-one?
The InChIKey is SRQVVUCIEFDBSM-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H25NOSi/c1-7-12(16)14-13(10(2)8-15-14)11(3)9-17(4,5)6/h10,13H,3,7-9H2,1-2,4-6H3/t10-,13-/m0/s1.
What are the key properties of 1-[(3R,4S)-3-methyl-4-(3-trimethylsilylprop-1-en-2-yl)-3,4-dihydro-2H-pyrrol-5-yl]propan-1-one?
1-[(3R,4S)-3-methyl-4-(3-trimethylsilylprop-1-en-2-yl)-3,4-dihydro-2H-pyrrol-5-yl]propan-1-one has a molecular weight of 251.45 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-methyl-4-(3-trimethylsilylprop-1-en-2-yl)-3,4-dihydro-2H-pyrrol-5-yl]propan-1-one is sourced from PubChem (CID 10586873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).