1-[2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione

C27H33N3O5Si — CID 155648147

IUPAC1-[2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
SMILESCC(C)(C)[Si](O[C@@H]1C[C@@H](CO)N(C(=O)Cn2ccc(=O)[nH]c2=O)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H33N3O5Si/c1-27(2,3)36(22-10-6-4-7-11-22,23-12-8-5-9-13-23)35-21-16-20(19-31)30(17-21)25(33)18-29-15-14-24(32)28-26(29)34/h4-15,20-21,31H,16-19H2,1-3H3,(H,28,32,34)/t20-,21+/m0/s1
InChIKeyDMASMOQBRSFMSA-LEWJYISDSA-N
MW507.66 g/mol
LogP1.08
Rot. Bonds7

About 1-[2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione

1-[2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione (PubChem CID 155648147) has the molecular formula C27H33N3O5Si and a molecular weight of 507.66 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
PubChem CID155648147
Molecular FormulaC27H33N3O5Si
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name1-[2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
SMILESCC(C)(C)[Si](O[C@@H]1C[C@@H](CO)N(C(=O)Cn2ccc(=O)[nH]c2=O)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H33N3O5Si/c1-27(2,3)36(22-10-6-4-7-11-22,23-12-8-5-9-13-23)35-21-16-20(19-31)30(17-21)25(33)18-29-15-14-24(32)28-26(29)34/h4-15,20-21,31H,16-19H2,1-3H3,(H,28,32,34)/t20-,21+/m0/s1
InChIKeyDMASMOQBRSFMSA-LEWJYISDSA-N
XLogP1.08
TPSA104.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione (CID 155648147) is 1-[2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione is CC(C)(C)[Si](O[C@@H]1C[C@@H](CO)N(C(=O)Cn2ccc(=O)[nH]c2=O)C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?
The InChIKey is DMASMOQBRSFMSA-LEWJYISDSA-N. The full InChI is InChI=1S/C27H33N3O5Si/c1-27(2,3)36(22-10-6-4-7-11-22,23-12-8-5-9-13-23)35-21-16-20(19-31)30(17-21)25(33)18-29-15-14-24(32)28-26(29)34/h4-15,20-21,31H,16-19H2,1-3H3,(H,28,32,34)/t20-,21+/m0/s1.
What are the key properties of 1-[2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione?
1-[2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione has a molecular weight of 507.66 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 155648147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).