(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pyridin-3-yl-2,5-dihydropyrrole-1-carboxylic acid

C27H30N2O3Si — CID 174107446

IUPAC(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pyridin-3-yl-2,5-dihydropyrrole-1-carboxylic acid
SMILESCC(C)(C)[Si](OC[C@@H]1C=C(c2cccnc2)CN1C(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30N2O3Si/c1-27(2,3)33(24-12-6-4-7-13-24,25-14-8-5-9-15-25)32-20-23-17-22(19-29(23)26(30)31)21-11-10-16-28-18-21/h4-18,23H,19-20H2,1-3H3,(H,30,31)/t23-/m0/s1
InChIKeyYAWHJRQQBSYFST-QHCPKHFHSA-N
MW458.63 g/mol
LogP4.40
Rot. Bonds6

About (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pyridin-3-yl-2,5-dihydropyrrole-1-carboxylic acid

(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pyridin-3-yl-2,5-dihydropyrrole-1-carboxylic acid (PubChem CID 174107446) has the molecular formula C27H30N2O3Si and a molecular weight of 458.63 g/mol. Its IUPAC name is (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pyridin-3-yl-2,5-dihydropyrrole-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pyridin-3-yl-2,5-dihydropyrrole-1-carboxylic acid
PubChem CID174107446
Molecular FormulaC27H30N2O3Si
Molecular Weight458.63 g/mol
Exact Mass458.20
IUPAC Name(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pyridin-3-yl-2,5-dihydropyrrole-1-carboxylic acid
SMILESCC(C)(C)[Si](OC[C@@H]1C=C(c2cccnc2)CN1C(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30N2O3Si/c1-27(2,3)33(24-12-6-4-7-13-24,25-14-8-5-9-15-25)32-20-23-17-22(19-29(23)26(30)31)21-11-10-16-28-18-21/h4-18,23H,19-20H2,1-3H3,(H,30,31)/t23-/m0/s1
InChIKeyYAWHJRQQBSYFST-QHCPKHFHSA-N
XLogP4.40
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-methylphenyl)-2,5-dihydropyrrole-1-carboxylic acid
CID 174056820
(2S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 141362787
2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]acetic acid
CID 146157316
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylic acid
CID 155658340
(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxypyrrolidine-1-carboxylic acid
CID 175419157
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidine-1-carboxylic acid
CID 22169739
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-5-oxo-2,6-dihydropyridine-1-carboxylic acid
CID 162091438
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-one
CID 14862243
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 74035630
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 174251063
(1S,2R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylcyclopent-3-ene-1-carbaldehyde
CID 11155267

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pyridin-3-yl-2,5-dihydropyrrole-1-carboxylic acid?
The IUPAC name of (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pyridin-3-yl-2,5-dihydropyrrole-1-carboxylic acid (CID 174107446) is (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pyridin-3-yl-2,5-dihydropyrrole-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pyridin-3-yl-2,5-dihydropyrrole-1-carboxylic acid?
The canonical SMILES for (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pyridin-3-yl-2,5-dihydropyrrole-1-carboxylic acid is CC(C)(C)[Si](OC[C@@H]1C=C(c2cccnc2)CN1C(=O)O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pyridin-3-yl-2,5-dihydropyrrole-1-carboxylic acid?
The InChIKey is YAWHJRQQBSYFST-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H30N2O3Si/c1-27(2,3)33(24-12-6-4-7-13-24,25-14-8-5-9-15-25)32-20-23-17-22(19-29(23)26(30)31)21-11-10-16-28-18-21/h4-18,23H,19-20H2,1-3H3,(H,30,31)/t23-/m0/s1.
What are the key properties of (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pyridin-3-yl-2,5-dihydropyrrole-1-carboxylic acid?
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pyridin-3-yl-2,5-dihydropyrrole-1-carboxylic acid has a molecular weight of 458.63 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-pyridin-3-yl-2,5-dihydropyrrole-1-carboxylic acid is sourced from PubChem (CID 174107446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).