[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone

C23H34N2O4Si — CID 90445205

IUPAC[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone
SMILESC/C=C/C1=CN(C(=O)c2cc(C)c(C)cc2[N+](=O)[O-])[C@H](CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C23H34N2O4Si/c1-9-10-18-13-19(15-29-30(7,8)23(4,5)6)24(14-18)22(26)20-11-16(2)17(3)12-21(20)25(27)28/h9-12,14,19H,13,15H2,1-8H3/b10-9+/t19-/m0/s1
InChIKeyFXBLJQHWBTTXIA-YXBWYFRISA-N
MW430.62 g/mol
LogP5.91
Rot. Bonds6

About [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone

[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone (PubChem CID 90445205) has the molecular formula C23H34N2O4Si and a molecular weight of 430.62 g/mol. Its IUPAC name is [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone
PubChem CID90445205
Molecular FormulaC23H34N2O4Si
Molecular Weight430.62 g/mol
Exact Mass430.23
IUPAC Name[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone
SMILESC/C=C/C1=CN(C(=O)c2cc(C)c(C)cc2[N+](=O)[O-])[C@H](CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C23H34N2O4Si/c1-9-10-18-13-19(15-29-30(7,8)23(4,5)6)24(14-18)22(26)20-11-16(2)17(3)12-21(20)25(27)28/h9-12,14,19H,13,15H2,1-8H3/b10-9+/t19-/m0/s1
InChIKeyFXBLJQHWBTTXIA-YXBWYFRISA-N
XLogP5.91
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.62
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone?
The IUPAC name of [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone (CID 90445205) is [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone.
What is the SMILES notation for [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone?
The canonical SMILES for [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone is C/C=C/C1=CN(C(=O)c2cc(C)c(C)cc2[N+](=O)[O-])[C@H](CO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone?
The InChIKey is FXBLJQHWBTTXIA-YXBWYFRISA-N. The full InChI is InChI=1S/C23H34N2O4Si/c1-9-10-18-13-19(15-29-30(7,8)23(4,5)6)24(14-18)22(26)20-11-16(2)17(3)12-21(20)25(27)28/h9-12,14,19H,13,15H2,1-8H3/b10-9+/t19-/m0/s1.
What are the key properties of [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone?
[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone has a molecular weight of 430.62 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone is sourced from PubChem (CID 90445205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).